N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide

C31H33ClN2O — CID 3937761

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide
SMILESCC(C)C(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33ClN2O/c1-23(2)24(3)34(22-29-18-11-19-33(29)21-25-12-10-17-28(32)20-25)31(35)30(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-20,23-24,30H,21-22H2,1-3H3
InChIKeyVQFMCYZWRGEGNX-UHFFFAOYSA-N
MW485.07 g/mol
LogP7.39
Rot. Bonds9

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide (PubChem CID 3937761) has the molecular formula C31H33ClN2O and a molecular weight of 485.07 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide
PubChem CID3937761
Molecular FormulaC31H33ClN2O
Molecular Weight485.07 g/mol
Exact Mass484.23
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide
SMILESCC(C)C(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33ClN2O/c1-23(2)24(3)34(22-29-18-11-19-33(29)21-25-12-10-17-28(32)20-25)31(35)30(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-20,23-24,30H,21-22H2,1-3H3
InChIKeyVQFMCYZWRGEGNX-UHFFFAOYSA-N
XLogP7.39
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea
CID 7494930
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2-phenylmethoxyacetamide
CID 4580214
N-[(1-benzylpyrrol-2-yl)methyl]-2-methyl-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 810278
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7271486
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3322535
2,2-dichloro-N-[(2R)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 98233144
N-butan-2-yl-2-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3946261
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
CID 4599873
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea
CID 3642536
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 810308
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4263807
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 42762830

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide (CID 3937761) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide is CC(C)C(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide?
The InChIKey is VQFMCYZWRGEGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O/c1-23(2)24(3)34(22-29-18-11-19-33(29)21-25-12-10-17-28(32)20-25)31(35)30(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-20,23-24,30H,21-22H2,1-3H3.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide?
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide has a molecular weight of 485.07 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide is sourced from PubChem (CID 3937761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).