N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide

C27H37N3O3 — CID 4044130

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
SMILESCOCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CC1)C(=O)C1CCCCC1
InChIInChI=1S/C27H37N3O3/c1-33-18-17-29(27(32)23-11-6-3-7-12-23)21-26(31)30(24-14-15-24)20-25-13-8-16-28(25)19-22-9-4-2-5-10-22/h2,4-5,8-10,13,16,23-24H,3,6-7,11-12,14-15,17-21H2,1H3
InChIKeyYDJFDEGCAKPIAV-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.08
Rot. Bonds11

About N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide (PubChem CID 4044130) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
PubChem CID4044130
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
SMILESCOCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CC1)C(=O)C1CCCCC1
InChIInChI=1S/C27H37N3O3/c1-33-18-17-29(27(32)23-11-6-3-7-12-23)21-26(31)30(24-14-15-24)20-25-13-8-16-28(25)19-22-9-4-2-5-10-22/h2,4-5,8-10,13,16,23-24H,3,6-7,11-12,14-15,17-21H2,1H3
InChIKeyYDJFDEGCAKPIAV-UHFFFAOYSA-N
XLogP4.08
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 3276001
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 4619179
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 4241129
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-(3-methoxypropyl)heptanamide
CID 3979769
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 3362836
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide
CID 4673960
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4212787
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[dimethylcarbamoyl(2-methoxyethyl)amino]acetamide
CID 42769465
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 4554119
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 3891754
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
CID 4667060

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide (CID 4044130) is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide is COCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CC1)C(=O)C1CCCCC1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?
The InChIKey is YDJFDEGCAKPIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-33-18-17-29(27(32)23-11-6-3-7-12-23)21-26(31)30(24-14-15-24)20-25-13-8-16-28(25)19-22-9-4-2-5-10-22/h2,4-5,8-10,13,16,23-24H,3,6-7,11-12,14-15,17-21H2,1H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide has a molecular weight of 451.61 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide is sourced from PubChem (CID 4044130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).