3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine

C52H59N5O12 — CID 159121515

IUPAC3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine
SMILESCc1cc(C(C)(C)CNCCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.O=C(O)CCc1ccc2c(c1)OCO2.O=CCCc1ccc2c(c1)OCO2.OCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H27N5O2.C10H10O4.C10H12O3.C10H10O3/c1-16-11-20(26-21(25-16)27-10-9-24-14-27)22(2,3)13-23-8-4-5-17-6-7-18-19(12-17)29-15-28-18;11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8;2*11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h6-7,9-12,14,23H,4-5,8,13,15H2,1-3H3;1,3,5H,2,4,6H2,(H,11,12);3-4,6,11H,1-2,5,7H2;3-6H,1-2,7H2
InChIKeyKFTCNFXZOCWLPU-UHFFFAOYSA-N
MW946.07 g/mol
LogP7.52
Rot. Bonds17

About 3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine

3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine (PubChem CID 159121515) has the molecular formula C52H59N5O12 and a molecular weight of 946.07 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine
PubChem CID159121515
Molecular FormulaC52H59N5O12
Molecular Weight946.07 g/mol
Exact Mass945.42
IUPAC Name3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine
SMILESCc1cc(C(C)(C)CNCCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.O=C(O)CCc1ccc2c(c1)OCO2.O=CCCc1ccc2c(c1)OCO2.OCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H27N5O2.C10H10O4.C10H12O3.C10H10O3/c1-16-11-20(26-21(25-16)27-10-9-24-14-27)22(2,3)13-23-8-4-5-17-6-7-18-19(12-17)29-15-28-18;11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8;2*11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h6-7,9-12,14,23H,4-5,8,13,15H2,1-3H3;1,3,5H,2,4,6H2,(H,11,12);3-4,6,11H,1-2,5,7H2;3-6H,1-2,7H2
InChIKeyKFTCNFXZOCWLPU-UHFFFAOYSA-N
XLogP7.52
TPSA204.07 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.07
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-Benzodioxol-5-ylmethyl-[2-[[3-ethoxy-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate
CID 87541369
Ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate;2,2,2-trifluoroacetic acid
CID 171930310
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine
CID 11524032
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide
CID 11690001
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide
CID 11718429
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22487631
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22487825
1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488298
3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide
CID 22560537
3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide
CID 58654347
3-(1,3-benzodioxol-5-yl)-N-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)cyclopropyl]methyl]propanamide
CID 58654422
Ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate
CID 58654427

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine (CID 159121515) is 3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine is Cc1cc(C(C)(C)CNCCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.O=C(O)CCc1ccc2c(c1)OCO2.O=CCCc1ccc2c(c1)OCO2.OCCCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine?
The InChIKey is KFTCNFXZOCWLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.C10H10O4.C10H12O3.C10H10O3/c1-16-11-20(26-21(25-16)27-10-9-24-14-27)22(2,3)13-23-8-4-5-17-6-7-18-19(12-17)29-15-28-18;11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8;2*11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h6-7,9-12,14,23H,4-5,8,13,15H2,1-3H3;1,3,5H,2,4,6H2,(H,11,12);3-4,6,11H,1-2,5,7H2;3-6H,1-2,7H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine?
3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine has a molecular weight of 946.07 g/mol, XLogP of 7.52, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)propanal;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(1,3-benzodioxol-5-yl)propan-1-ol;N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 159121515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).