N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide

C24H27N3O3 — CID 42764421

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
SMILESCCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H27N3O3/c1-4-19(3)26(24(28)21-13-12-18(2)23(15-21)27(29)30)17-22-11-8-14-25(22)16-20-9-6-5-7-10-20/h5-15,19H,4,16-17H2,1-3H3
InChIKeyKCOLGWBKMQPSIH-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.19
Rot. Bonds8

About N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide

N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide (PubChem CID 42764421) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
PubChem CID42764421
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
SMILESCCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H27N3O3/c1-4-19(3)26(24(28)21-13-12-18(2)23(15-21)27(29)30)17-22-11-8-14-25(22)16-20-9-6-5-7-10-20/h5-15,19H,4,16-17H2,1-3H3
InChIKeyKCOLGWBKMQPSIH-UHFFFAOYSA-N
XLogP5.19
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 4618211
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide
CID 42764416
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3322535
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 1057025
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 7397709
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 3466397
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide
CID 7327311
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 4317241
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-2,4-dichlorobenzamide
CID 7397535
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2S)-3-methylbutan-2-yl]naphthalene-2-carboxamide
CID 7398373
N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide
CID 60584673
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
CID 4679082

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide (CID 42764421) is N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide is CCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide?
The InChIKey is KCOLGWBKMQPSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-19(3)26(24(28)21-13-12-18(2)23(15-21)27(29)30)17-22-11-8-14-25(22)16-20-9-6-5-7-10-20/h5-15,19H,4,16-17H2,1-3H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide?
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide has a molecular weight of 405.50 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 42764421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).