N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide

C31H37N3O3 — CID 42776810

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide
SMILESO=C(COc1ccccc1)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CC1)C1CCCCC1
InChIInChI=1S/C31H37N3O3/c35-30(23-34(26-13-6-2-7-14-26)31(36)24-37-29-16-8-3-9-17-29)33(27-18-19-27)22-28-15-10-20-32(28)21-25-11-4-1-5-12-25/h1,3-5,8-12,15-17,20,26-27H,2,6-7,13-14,18-19,21-24H2
InChIKeyDEMWSLZMQOMJSJ-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.27
Rot. Bonds11

About N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide

N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide (PubChem CID 42776810) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide
PubChem CID42776810
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide
SMILESO=C(COc1ccccc1)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CC1)C1CCCCC1
InChIInChI=1S/C31H37N3O3/c35-30(23-34(26-13-6-2-7-14-26)31(36)24-37-29-16-8-3-9-17-29)33(27-18-19-27)22-28-15-10-20-32(28)21-25-11-4-1-5-12-25/h1,3-5,8-12,15-17,20,26-27H,2,6-7,13-14,18-19,21-24H2
InChIKeyDEMWSLZMQOMJSJ-UHFFFAOYSA-N
XLogP5.27
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide
CID 3993753
N-cyclohexyl-2-[ethyl-(2-phenoxyacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3609787
2-(4-chlorophenoxy)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 42663147
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-methoxyacetamide
CID 3972757
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4044130
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 4241129
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclohexyl-2-(3-methoxypropylamino)acetamide
CID 42770742
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide
CID 3929682
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclohexyl-2-[ethylcarbamoyl(propyl)amino]acetamide
CID 4306791
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 42664191
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-pentylbenzamide
CID 3961367
N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide
CID 4000473

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide (CID 42776810) is N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide is O=C(COc1ccccc1)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CC1)C1CCCCC1.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide?
The InChIKey is DEMWSLZMQOMJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c35-30(23-34(26-13-6-2-7-14-26)31(36)24-37-29-16-8-3-9-17-29)33(27-18-19-27)22-28-15-10-20-32(28)21-25-11-4-1-5-12-25/h1,3-5,8-12,15-17,20,26-27H,2,6-7,13-14,18-19,21-24H2.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide?
N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide has a molecular weight of 499.66 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide is sourced from PubChem (CID 42776810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).