N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide

C34H45N3O2 — CID 42664217

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H45N3O2/c1-26(2)36(33(39)28-18-20-29(21-19-28)34(3,4)5)25-32(38)37(30-15-10-7-11-16-30)24-31-17-12-22-35(31)23-27-13-8-6-9-14-27/h6,8-9,12-14,17-22,26,30H,7,10-11,15-16,23-25H2,1-5H3
InChIKeyMHKWOGOJTXAXAX-UHFFFAOYSA-N
MW527.75 g/mol
LogP7.05
Rot. Bonds9

About N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide (PubChem CID 42664217) has the molecular formula C34H45N3O2 and a molecular weight of 527.75 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
PubChem CID42664217
Molecular FormulaC34H45N3O2
Molecular Weight527.75 g/mol
Exact Mass527.35
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H45N3O2/c1-26(2)36(33(39)28-18-20-29(21-19-28)34(3,4)5)25-32(38)37(30-15-10-7-11-16-30)24-31-17-12-22-35(31)23-27-13-8-6-9-14-27/h6,8-9,12-14,17-22,26,30H,7,10-11,15-16,23-25H2,1-5H3
InChIKeyMHKWOGOJTXAXAX-UHFFFAOYSA-N
XLogP7.05
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42664218
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 1198554
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
CID 5030924
4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 5258437
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
CID 4261935
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-methoxy-N-(2-methylpropyl)benzamide
CID 42664191
N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 3981119
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide
CID 5128200
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)-4-(trifluoromethyl)benzamide
CID 4667060
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 3999385

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide (CID 42664217) is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide?
The InChIKey is MHKWOGOJTXAXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O2/c1-26(2)36(33(39)28-18-20-29(21-19-28)34(3,4)5)25-32(38)37(30-15-10-7-11-16-30)24-31-17-12-22-35(31)23-27-13-8-6-9-14-27/h6,8-9,12-14,17-22,26,30H,7,10-11,15-16,23-25H2,1-5H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide has a molecular weight of 527.75 g/mol, XLogP of 7.05, 9 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]-4-tert-butyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 42664217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).