2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C27H34N2O4 — CID 132612817

IUPAC2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C27H34N2O4/c1-19-7-6-8-22(15-19)17-29(20(2)27(31)28-23-9-4-3-5-10-23)26(30)14-12-21-11-13-24-25(16-21)33-18-32-24/h6-8,11,13,15-16,20,23H,3-5,9-10,12,14,17-18H2,1-2H3,(H,28,31)
InChIKeyIPUOQALVYBELMO-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.52
Rot. Bonds8

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132612817) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132612817
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C27H34N2O4/c1-19-7-6-8-22(15-19)17-29(20(2)27(31)28-23-9-4-3-5-10-23)26(30)14-12-21-11-13-24-25(16-21)33-18-32-24/h6-8,11,13,15-16,20,23H,3-5,9-10,12,14,17-18H2,1-2H3,(H,28,31)
InChIKeyIPUOQALVYBELMO-UHFFFAOYSA-N
XLogP4.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196165
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100540086
N-cyclohexyl-2-[(3-methylphenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 132613628
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125060259
(2S)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559103
(2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559113
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100718522
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212904
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132663618
N-cyclopentyl-2-[[2-(3-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132763256
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100581753
N-cyclohexyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132947968

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132612817) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)C(C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is IPUOQALVYBELMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-19-7-6-8-22(15-19)17-29(20(2)27(31)28-23-9-4-3-5-10-23)26(30)14-12-21-11-13-24-25(16-21)33-18-32-24/h6-8,11,13,15-16,20,23H,3-5,9-10,12,14,17-18H2,1-2H3,(H,28,31).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 450.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132612817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).