N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine

C17H26N2O2 — CID 144840831

IUPACN-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine
SMILESCCC1CCNC/C(=N/Cc2ccc(OC)cc2OC)C1
InChIInChI=1S/C17H26N2O2/c1-4-13-7-8-18-12-15(9-13)19-11-14-5-6-16(20-2)10-17(14)21-3/h5-6,10,13,18H,4,7-9,11-12H2,1-3H3/b19-15+
InChIKeyUSRMPPOZRWGZEL-XDJHFCHBSA-N
MW290.41 g/mol
LogP3.05
Rot. Bonds5

About N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine

N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine (PubChem CID 144840831) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine
PubChem CID144840831
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine
SMILESCCC1CCNC/C(=N/Cc2ccc(OC)cc2OC)C1
InChIInChI=1S/C17H26N2O2/c1-4-13-7-8-18-12-15(9-13)19-11-14-5-6-16(20-2)10-17(14)21-3/h5-6,10,13,18H,4,7-9,11-12H2,1-3H3/b19-15+
InChIKeyUSRMPPOZRWGZEL-XDJHFCHBSA-N
XLogP3.05
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine 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-dimethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208780
N-[(2,4-dimethoxyphenyl)methyl]-2-piperidin-4-ylacetamide
CID 63362840
N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 55172188
5-methoxy-2-(pyrrolidin-3-ylmethyl)aniline
CID 105459503
N-[(2,4-dimethoxyphenyl)methyl]-3-ethylcyclopentan-1-amine
CID 64500923
2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride
CID 155435073
1-(3-chloro-3-cyclopropylpropyl)-2,4-dimethoxybenzene
CID 64507317
2-[(2,4-dimethoxyphenyl)methyl]piperidine
CID 62800646
1-[3-(2,4-dimethoxyphenyl)propyl]-4-ethoxy-2-methoxybenzene
CID 139826457
1-(azidomethyl)-2,4-dimethoxybenzene
CID 14217595
(3S,4R)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-methoxypiperidin-4-amine
CID 125493457
N-[(2-chloro-4-methoxyphenyl)methyl]-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 115208923

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine (CID 144840831) is N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine is CCC1CCNC/C(=N/Cc2ccc(OC)cc2OC)C1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine?
The InChIKey is USRMPPOZRWGZEL-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-13-7-8-18-12-15(9-13)19-11-14-5-6-16(20-2)10-17(14)21-3/h5-6,10,13,18H,4,7-9,11-12H2,1-3H3/b19-15+.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine?
N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine has a molecular weight of 290.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-5-ethylazepan-3-imine is sourced from PubChem (CID 144840831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).