(E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide

C30H42N2O2 — CID 145395788

IUPAC(E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide
SMILESCCCC(OCc1cccc(N(CCC)C(=O)C(/C=N/C)=C(\C)C(C)CC)c1)c1ccccc1
InChIInChI=1S/C30H42N2O2/c1-7-14-29(26-16-11-10-12-17-26)34-22-25-15-13-18-27(20-25)32(19-8-2)30(33)28(21-31-6)24(5)23(4)9-3/h10-13,15-18,20-21,23,29H,7-9,14,19,22H2,1-6H3/b28-24+,31-21+
InChIKeyNZCAUIMBACJSSX-XHHMPNEUSA-N
MW462.68 g/mol
LogP7.55
Rot. Bonds13

About (E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide

(E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide (PubChem CID 145395788) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is (E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide.

Molecular Properties

Compound Name(E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide
PubChem CID145395788
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Name(E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide
SMILESCCCC(OCc1cccc(N(CCC)C(=O)C(/C=N/C)=C(\C)C(C)CC)c1)c1ccccc1
InChIInChI=1S/C30H42N2O2/c1-7-14-29(26-16-11-10-12-17-26)34-22-25-15-13-18-27(20-25)32(19-8-2)30(33)28(21-31-6)24(5)23(4)9-3/h10-13,15-18,20-21,23,29H,7-9,14,19,22H2,1-6H3/b28-24+,31-21+
InChIKeyNZCAUIMBACJSSX-XHHMPNEUSA-N
XLogP7.55
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide 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

tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 155662008
(E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide
CID 145396112
1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one
CID 145396152
1-phenylethyl(propyl)carbamic acid
CID 57360234
2-(1-phenylbutoxymethyl)phenol
CID 67179577
1-(1-phenylbutoxy)propan-2-ol
CID 139655590
carboxy-(3,4-dimethylphenyl)-methyl-[(3-pentan-2-ylphenyl)-propylcarbamoyl]oxyazanium
CID 88785490
N-[3-[(dimethylamino)methyl]phenyl]-N-propylbenzamide
CID 11409957
N-butyl-2-methyl-N-phenylpentanamide
CID 17256785
ethyl (2R)-4-methyl-2-[(2S)-2-(3-methylphenyl)-2-phenylmethoxyethyl]pentanoate
CID 101186252
2-[(3-chlorophenyl)methoxy]pentanoic acid
CID 83038083
N-(3-bromophenyl)-N-propylacetamide
CID 67272874

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide?
The IUPAC name of (E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide (CID 145395788) is (E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide.
What is the SMILES notation for (E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide?
The canonical SMILES for (E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide is CCCC(OCc1cccc(N(CCC)C(=O)C(/C=N/C)=C(\C)C(C)CC)c1)c1ccccc1.
What is the InChIKey of (E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide?
The InChIKey is NZCAUIMBACJSSX-XHHMPNEUSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-7-14-29(26-16-11-10-12-17-26)34-22-25-15-13-18-27(20-25)32(19-8-2)30(33)28(21-31-6)24(5)23(4)9-3/h10-13,15-18,20-21,23,29H,7-9,14,19,22H2,1-6H3/b28-24+,31-21+.
What are the key properties of (E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide?
(E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide has a molecular weight of 462.68 g/mol, XLogP of 7.55, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide is sourced from PubChem (CID 145395788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).