N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide

C21H26N2O — CID 76868918

IUPACN-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(C=CC(=O)NCCCCN(C)c2ccccc2)c1
InChIInChI=1S/C21H26N2O/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/h3-5,8-14,17H,6-7,15-16H2,1-2H3,(H,22,24)
InChIKeyAUNGRNBIJVABNA-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.04
Rot. Bonds8

About N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide

N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide (PubChem CID 76868918) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide
PubChem CID76868918
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC NameN-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(C=CC(=O)NCCCCN(C)c2ccccc2)c1
InChIInChI=1S/C21H26N2O/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/h3-5,8-14,17H,6-7,15-16H2,1-2H3,(H,22,24)
InChIKeyAUNGRNBIJVABNA-UHFFFAOYSA-N
XLogP4.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)propanamide
CID 60566428
(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide
CID 84563566
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
N-(3-ethoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 102603478
(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
CID 108934921
(E)-3-(2-chlorophenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 99996150
(E)-N-[3-[benzyl(methyl)amino]propyl]-3-(3-fluorophenyl)prop-2-enamide
CID 46540605
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 39449474
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 37315764

Frequently Asked Questions

What is the IUPAC name of N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide (CID 76868918) is N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(C=CC(=O)NCCCCN(C)c2ccccc2)c1.
What is the InChIKey of N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is AUNGRNBIJVABNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/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/h3-5,8-14,17H,6-7,15-16H2,1-2H3,(H,22,24).
What are the key properties of N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide?
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 322.45 g/mol, XLogP of 4.04, 8 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)prop-2-enamide is sourced from PubChem (CID 76868918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).