N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide

C21H28N2O — CID 60566428

IUPACN-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCCCCN(C)c2ccccc2)c1
InChIInChI=1S/C21H28N2O/c1-18-9-8-10-19(17-18)13-14-21(24)22-15-6-7-16-23(2)20-11-4-3-5-12-20/h3-5,8-12,17H,6-7,13-16H2,1-2H3,(H,22,24)
InChIKeyQJOHYJLUVMRJIL-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.96
Rot. Bonds9

About N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide

N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide (PubChem CID 60566428) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide
PubChem CID60566428
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC NameN-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCCCCN(C)c2ccccc2)c1
InChIInChI=1S/C21H28N2O/c1-18-9-8-10-19(17-18)13-14-21(24)22-15-6-7-16-23(2)20-11-4-3-5-12-20/h3-5,8-12,17H,6-7,13-16H2,1-2H3,(H,22,24)
InChIKeyQJOHYJLUVMRJIL-UHFFFAOYSA-N
XLogP3.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(6-bromohexyl)-3-(3-methylphenyl)propanamide
CID 114008578
N-(4-hydroxybutyl)-3-(3-methylphenyl)propanamide
CID 106843245
N-(3-bromopropyl)-3-(3-methylphenyl)propanamide
CID 62365535
3-(3,4-dichlorophenyl)-N-[3-(N-methylanilino)propyl]propanamide
CID 100597497
3-(3-bromo-4-methoxyphenyl)-N-[4-(N-methylanilino)butyl]propanamide
CID 60566057
N-(6-iodohexyl)-3-(3-methylphenyl)propanamide
CID 107848481
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide
CID 76868918
N-(3-aminopropyl)-3-(3-methylphenyl)propanamide;hydrochloride
CID 119404890
ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate
CID 60700311
N-[3-(N-methylanilino)propyl]pentanamide
CID 78799629
6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 62315187
5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 62314996

Frequently Asked Questions

What is the IUPAC name of N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide?
The IUPAC name of N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide (CID 60566428) is N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide is Cc1cccc(CCC(=O)NCCCCN(C)c2ccccc2)c1.
What is the InChIKey of N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide?
The InChIKey is QJOHYJLUVMRJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-18-9-8-10-19(17-18)13-14-21(24)22-15-6-7-16-23(2)20-11-4-3-5-12-20/h3-5,8-12,17H,6-7,13-16H2,1-2H3,(H,22,24).
What are the key properties of N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide?
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide has a molecular weight of 324.47 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 60566428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).