N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide

C28H39N3O2 — CID 3929682

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide
SMILESCCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)C1CC1
InChIInChI=1S/C28H39N3O2/c1-2-3-18-30(28(33)24-16-17-24)22-27(32)31(25-13-8-5-9-14-25)21-26-15-10-19-29(26)20-23-11-6-4-7-12-23/h4,6-7,10-12,15,19,24-25H,2-3,5,8-9,13-14,16-18,20-22H2,1H3
InChIKeyGDTMLBXBCYLCMR-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.24
Rot. Bonds11

About N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide (PubChem CID 3929682) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide
PubChem CID3929682
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide
SMILESCCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)C1CC1
InChIInChI=1S/C28H39N3O2/c1-2-3-18-30(28(33)24-16-17-24)22-27(32)31(25-13-8-5-9-14-25)21-26-15-10-19-29(26)20-23-11-6-4-7-12-23/h4,6-7,10-12,15,19,24-25H,2-3,5,8-9,13-14,16-18,20-22H2,1H3
InChIKeyGDTMLBXBCYLCMR-UHFFFAOYSA-N
XLogP5.24
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-pentylbenzamide
CID 3961367
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 4241129
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)heptanamide
CID 3979769
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclohexyl-2-[ethylcarbamoyl(propyl)amino]acetamide
CID 4306791
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 5023389
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4691785
2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 5001570
N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide
CID 4000473
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-butylnaphthalene-1-carboxamide
CID 42665058
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide
CID 4267643
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 4685996

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide (CID 3929682) is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide is CCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)C1CC1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide?
The InChIKey is GDTMLBXBCYLCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-2-3-18-30(28(33)24-16-17-24)22-27(32)31(25-13-8-5-9-14-25)21-26-15-10-19-29(26)20-23-11-6-4-7-12-23/h4,6-7,10-12,15,19,24-25H,2-3,5,8-9,13-14,16-18,20-22H2,1H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide has a molecular weight of 449.64 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide is sourced from PubChem (CID 3929682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).