N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide

C29H33N3O3 — CID 132722678

IUPACN-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C29H33N3O3/c1-4-6-17-30-28(34)24(5-2)31(18-21-15-13-20(3)14-16-21)26(33)19-32-25-12-8-10-22-9-7-11-23(27(22)25)29(32)35/h7-16,24H,4-6,17-19H2,1-3H3,(H,30,34)
InChIKeyYIXZEGVXEWAAHD-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.83
Rot. Bonds10

About N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide

N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide (PubChem CID 132722678) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
PubChem CID132722678
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC NameN-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C29H33N3O3/c1-4-6-17-30-28(34)24(5-2)31(18-21-15-13-20(3)14-16-21)26(33)19-32-25-12-8-10-22-9-7-11-23(27(22)25)29(32)35/h7-16,24H,4-6,17-19H2,1-3H3,(H,30,34)
InChIKeyYIXZEGVXEWAAHD-UHFFFAOYSA-N
XLogP4.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132718951
2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
CID 132672902
(2S)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 100539992
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 132676152
(2S)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100545991
(2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 100553598
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
CID 132668749
(2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100676216
2-[(4-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
CID 132676536
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132723208
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132718936
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100545064

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide (CID 132722678) is N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?
The InChIKey is YIXZEGVXEWAAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-4-6-17-30-28(34)24(5-2)31(18-21-15-13-20(3)14-16-21)26(33)19-32-25-12-8-10-22-9-7-11-23(27(22)25)29(32)35/h7-16,24H,4-6,17-19H2,1-3H3,(H,30,34).
What are the key properties of N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?
N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide has a molecular weight of 471.60 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide is sourced from PubChem (CID 132722678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).