N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide

C33H43N3O3 — CID 42771199

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccccc1C(=O)N(CCC(C)C)CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C33H43N3O3/c1-26(2)20-22-35(33(38)30-18-10-11-19-31(30)39-3)25-32(37)36(28-15-8-5-9-16-28)24-29-17-12-21-34(29)23-27-13-6-4-7-14-27/h4,6-7,10-14,17-19,21,26,28H,5,8-9,15-16,20,22-25H2,1-3H3
InChIKeyIBSXWXUNEOHNNV-UHFFFAOYSA-N
MW529.73 g/mol
LogP6.39
Rot. Bonds12

About N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide (PubChem CID 42771199) has the molecular formula C33H43N3O3 and a molecular weight of 529.73 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide
PubChem CID42771199
Molecular FormulaC33H43N3O3
Molecular Weight529.73 g/mol
Exact Mass529.33
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccccc1C(=O)N(CCC(C)C)CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C33H43N3O3/c1-26(2)20-22-35(33(38)30-18-10-11-19-31(30)39-3)25-32(37)36(28-15-8-5-9-16-28)24-29-17-12-21-34(29)23-27-13-6-4-7-14-27/h4,6-7,10-14,17-19,21,26,28H,5,8-9,15-16,20,22-25H2,1-3H3
InChIKeyIBSXWXUNEOHNNV-UHFFFAOYSA-N
XLogP6.39
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 42664191
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
CID 5132298
(E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide
CID 6272789
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-methoxybenzamide
CID 4004357
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 42664192
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)furan-2-carboxamide
CID 3362836
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-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 4037547
2-[acetyl(2-methylpropyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3328550
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclohexyl-2-[ethylcarbamoyl(propyl)amino]acetamide
CID 4306791

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide (CID 42771199) is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide is COc1ccccc1C(=O)N(CCC(C)C)CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide?
The InChIKey is IBSXWXUNEOHNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O3/c1-26(2)20-22-35(33(38)30-18-10-11-19-31(30)39-3)25-32(37)36(28-15-8-5-9-16-28)24-29-17-12-21-34(29)23-27-13-6-4-7-14-27/h4,6-7,10-14,17-19,21,26,28H,5,8-9,15-16,20,22-25H2,1-3H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide has a molecular weight of 529.73 g/mol, XLogP of 6.39, 12 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-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 42771199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).