N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide

C24H27ClN2O — CID 7397709

IUPACN-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
SMILESCC[C@H](C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27ClN2O/c1-4-19(3)27(24(28)21-12-10-18(2)11-13-21)17-23-9-6-14-26(23)16-20-7-5-8-22(25)15-20/h5-15,19H,4,16-17H2,1-3H3/t19-/m0/s1
InChIKeyHAAZPBCXXYJOQO-IBGZPJMESA-N
MW394.95 g/mol
LogP5.94
Rot. Bonds7

About N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide

N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide (PubChem CID 7397709) has the molecular formula C24H27ClN2O and a molecular weight of 394.95 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
PubChem CID7397709
Molecular FormulaC24H27ClN2O
Molecular Weight394.95 g/mol
Exact Mass394.18
IUPAC NameN-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
SMILESCC[C@H](C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27ClN2O/c1-4-19(3)27(24(28)21-12-10-18(2)11-13-21)17-23-9-6-14-26(23)16-20-7-5-8-22(25)15-20/h5-15,19H,4,16-17H2,1-3H3/t19-/m0/s1
InChIKeyHAAZPBCXXYJOQO-IBGZPJMESA-N
XLogP5.94
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 3466397
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3322535
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide
CID 3884504
N-butan-2-yl-2-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3946261
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 810447
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide
CID 42764473
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
CID 4599873
N-[(2R)-butan-2-yl]-3-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7259451
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-2,4-dichlorobenzamide
CID 7397535
4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 42762727
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide
CID 7327311
4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7301359

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide (CID 7397709) is N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide is CC[C@H](C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide?
The InChIKey is HAAZPBCXXYJOQO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27ClN2O/c1-4-19(3)27(24(28)21-12-10-18(2)11-13-21)17-23-9-6-14-26(23)16-20-7-5-8-22(25)15-20/h5-15,19H,4,16-17H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide?
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide has a molecular weight of 394.95 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 7397709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).