N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide

C30H32N2O — CID 42663176

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide
SMILESCC(C)C(C)N(Cc1cccn1Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H32N2O/c1-23(2)24(3)32(22-29-15-10-20-31(29)21-25-11-6-4-7-12-25)30(33)28-18-16-27(17-19-28)26-13-8-5-9-14-26/h4-20,23-24H,21-22H2,1-3H3
InChIKeySCAALZYIZLXUPQ-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.89
Rot. Bonds8

About N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide

N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide (PubChem CID 42663176) has the molecular formula C30H32N2O and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide
PubChem CID42663176
Molecular FormulaC30H32N2O
Molecular Weight436.60 g/mol
Exact Mass436.25
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide
SMILESCC(C)C(C)N(Cc1cccn1Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H32N2O/c1-23(2)24(3)32(22-29-15-10-20-31(29)21-25-11-6-4-7-12-25)30(33)28-18-16-27(17-19-28)26-13-8-5-9-14-26/h4-20,23-24H,21-22H2,1-3H3
InChIKeySCAALZYIZLXUPQ-UHFFFAOYSA-N
XLogP6.89
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-4-ethyl-N-(3-methylbutan-2-yl)benzamide
CID 42763120
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2S)-3-methylbutan-2-yl]naphthalene-2-carboxamide
CID 7398373
N-[(1-benzylpyrrol-2-yl)methyl]-2-methyl-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 810278
N-[(1-benzylpyrrol-2-yl)methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 3915866
4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7301359
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-(3-methylbutan-2-yl)acetamide
CID 42763126
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
CID 4599873
4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 42762727
(3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide
CID 7412213
cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 11893830
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide
CID 7327311
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea
CID 7494930

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide (CID 42663176) is N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide is CC(C)C(C)N(Cc1cccn1Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide?
The InChIKey is SCAALZYIZLXUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O/c1-23(2)24(3)32(22-29-15-10-20-31(29)21-25-11-6-4-7-12-25)30(33)28-18-16-27(17-19-28)26-13-8-5-9-14-26/h4-20,23-24H,21-22H2,1-3H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide?
N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide has a molecular weight of 436.60 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide is sourced from PubChem (CID 42663176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).