N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide

C28H42N4O2 — CID 4000473

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide
SMILESCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C28H42N4O2/c1-5-18-31(27(34)29-28(2,3)4)22-26(33)32(24-15-10-7-11-16-24)21-25-17-12-19-30(25)20-23-13-8-6-9-14-23/h6,8-9,12-14,17,19,24H,5,7,10-11,15-16,18,20-22H2,1-4H3,(H,29,34)
InChIKeyOZQFMOGRRHPTBS-UHFFFAOYSA-N
MW466.67 g/mol
LogP5.42
Rot. Bonds9

About N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide

N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide (PubChem CID 4000473) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide
PubChem CID4000473
Molecular FormulaC28H42N4O2
Molecular Weight466.67 g/mol
Exact Mass466.33
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide
SMILESCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C28H42N4O2/c1-5-18-31(27(34)29-28(2,3)4)22-26(33)32(24-15-10-7-11-16-24)21-25-17-12-19-30(25)20-23-13-8-6-9-14-23/h6,8-9,12-14,17,19,24H,5,7,10-11,15-16,18,20-22H2,1-4H3,(H,29,34)
InChIKeyOZQFMOGRRHPTBS-UHFFFAOYSA-N
XLogP5.42
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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]-N-butylcyclopropanecarboxamide
CID 3929682
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-pentylbenzamide
CID 3961367
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide
CID 3993753
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 4241129
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide
CID 4267643
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide
CID 3979769
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4691785
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 3951622
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4044130
N-cyclohexyl-2-[ethyl-(2-phenylsulfanylacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 4593704
N-cyclohexyl-2-[ethyl-(2-phenoxyacetyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3609787

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide (CID 4000473) is N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide is CCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)NC(C)(C)C.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide?
The InChIKey is OZQFMOGRRHPTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O2/c1-5-18-31(27(34)29-28(2,3)4)22-26(33)32(24-15-10-7-11-16-24)21-25-17-12-19-30(25)20-23-13-8-6-9-14-23/h6,8-9,12-14,17,19,24H,5,7,10-11,15-16,18,20-22H2,1-4H3,(H,29,34).
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide?
N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide has a molecular weight of 466.67 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide is sourced from PubChem (CID 4000473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).