N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide

C27H29N3O4 — CID 1153874

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESO=C(CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(-c2ccccc2)[nH]1)NC1CCCCC1
InChIInChI=1S/C27H29N3O4/c31-26(28-21-9-5-2-6-10-21)17-30(16-19-11-14-24-25(15-19)34-18-33-24)27(32)23-13-12-22(29-23)20-7-3-1-4-8-20/h1,3-4,7-8,11-15,21,29H,2,5-6,9-10,16-18H2,(H,28,31)
InChIKeyXEPNEMLBOOJRNF-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.50
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 1153874) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID1153874
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESO=C(CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(-c2ccccc2)[nH]1)NC1CCCCC1
InChIInChI=1S/C27H29N3O4/c31-26(28-21-9-5-2-6-10-21)17-30(16-19-11-14-24-25(15-19)34-18-33-24)27(32)23-13-12-22(29-23)20-7-3-1-4-8-20/h1,3-4,7-8,11-15,21,29H,2,5-6,9-10,16-18H2,(H,28,31)
InChIKeyXEPNEMLBOOJRNF-UHFFFAOYSA-N
XLogP4.50
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 1142296
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3174474
N-[2-[1,3-benzodioxol-5-ylmethyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 651716
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-cycloheptylacetamide
CID 51260808
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]oxamide
CID 43814851
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-phenylbenzamide
CID 18281010
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3179749
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 3179721
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide
CID 17405781
2-[[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetyl]amino]-N-cyclopentylbenzamide
CID 8748179
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2680807
1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 1153874) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide is O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(-c2ccccc2)[nH]1)NC1CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is XEPNEMLBOOJRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-26(28-21-9-5-2-6-10-21)17-30(16-19-11-14-24-25(15-19)34-18-33-24)27(32)23-13-12-22(29-23)20-7-3-1-4-8-20/h1,3-4,7-8,11-15,21,29H,2,5-6,9-10,16-18H2,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 1153874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).