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

C28H31N3O3 — CID 132718951

IUPACN-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C28H31N3O3/c1-4-5-16-29-27(33)20(3)30(17-21-14-12-19(2)13-15-21)25(32)18-31-24-11-7-9-22-8-6-10-23(26(22)24)28(31)34/h6-15,20H,4-5,16-18H2,1-3H3,(H,29,33)
InChIKeyMUMTZGYAQMWGLH-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.44
Rot. Bonds9

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

N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (PubChem CID 132718951) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
PubChem CID132718951
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C28H31N3O3/c1-4-5-16-29-27(33)20(3)30(17-21-14-12-19(2)13-15-21)25(32)18-31-24-11-7-9-22-8-6-10-23(26(22)24)28(31)34/h6-15,20H,4-5,16-18H2,1-3H3,(H,29,33)
InChIKeyMUMTZGYAQMWGLH-UHFFFAOYSA-N
XLogP4.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.44
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

2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
CID 132672902
N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 132722678
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132723208
(2S)-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100666468
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100545064
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132728951
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100554651
(2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide
CID 100568919
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132720070
(2R)-2-[(4-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100676216
2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132675762
(2S)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100545991

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (CID 132718951) is N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is CCCCNC(=O)C(C)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]propanamide?
The InChIKey is MUMTZGYAQMWGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-4-5-16-29-27(33)20(3)30(17-21-14-12-19(2)13-15-21)25(32)18-31-24-11-7-9-22-8-6-10-23(26(22)24)28(31)34/h6-15,20H,4-5,16-18H2,1-3H3,(H,29,33).
What are the key properties of N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide has a molecular weight of 457.57 g/mol, XLogP of 4.44, 9 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]propanamide is sourced from PubChem (CID 132718951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).