N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide

C17H23NO3 — CID 174266948

IUPACN-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide
SMILESCc1ccc(C(C)(C)NC(=O)CCCCC(=O)C=O)cc1
InChIInChI=1S/C17H23NO3/c1-13-8-10-14(11-9-13)17(2,3)18-16(21)7-5-4-6-15(20)12-19/h8-12H,4-7H2,1-3H3,(H,18,21)
InChIKeyZCJMAUXQVWRXLZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.67
Rot. Bonds8

About N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide

N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide (PubChem CID 174266948) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide
PubChem CID174266948
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide
SMILESCc1ccc(C(C)(C)NC(=O)CCCCC(=O)C=O)cc1
InChIInChI=1S/C17H23NO3/c1-13-8-10-14(11-9-13)17(2,3)18-16(21)7-5-4-6-15(20)12-19/h8-12H,4-7H2,1-3H3,(H,18,21)
InChIKeyZCJMAUXQVWRXLZ-UHFFFAOYSA-N
XLogP2.67
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-methylphenyl)propan-2-yl]propanamide
CID 67588403
6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid
CID 60941635
N-[2-(4-bromophenyl)propan-2-yl]-4-(methylamino)butanamide
CID 60842935
N-[2-(4-bromophenyl)propan-2-yl]-4-hydroxybutanamide
CID 79203736
N-[2-(4-bromophenyl)propan-2-yl]-4-chlorobutanamide
CID 63308093
4-(methylamino)-N-[2-(3-methylphenyl)propan-2-yl]butanamide
CID 119795625
N'-(4-tert-butylphenyl)-N-(4-methylphenyl)decanediamide
CID 173311186
(Z)-N-(2-phenylpropan-2-yl)octadec-9-enamide
CID 174358193
N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride
CID 173172473
N-(1-amino-2-methylpropan-2-yl)-5-(4-methylphenyl)pentanamide
CID 119522094
4-amino-N-[2-(3,4-difluorophenyl)propan-2-yl]butanamide
CID 119338113
3-bromo-N-(2-phenylpropan-2-yl)propanamide
CID 13142348

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide?
The IUPAC name of N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide (CID 174266948) is N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide.
What is the SMILES notation for N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide?
The canonical SMILES for N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide is Cc1ccc(C(C)(C)NC(=O)CCCCC(=O)C=O)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide?
The InChIKey is ZCJMAUXQVWRXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-8-10-14(11-9-13)17(2,3)18-16(21)7-5-4-6-15(20)12-19/h8-12H,4-7H2,1-3H3,(H,18,21).
What are the key properties of N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide?
N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide has a molecular weight of 289.38 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)propan-2-yl]-6,7-dioxoheptanamide is sourced from PubChem (CID 174266948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).