1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane

C14H22N2O — CID 55039426

IUPAC1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(CN2CCCNCC2)cc1C
InChIInChI=1S/C14H22N2O/c1-12-10-13(4-5-14(12)17-2)11-16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9,11H2,1-2H3
InChIKeyICTNGIUSRYGEFV-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.80
Rot. Bonds3

About 1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane

1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane (PubChem CID 55039426) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
PubChem CID55039426
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(CN2CCCNCC2)cc1C
InChIInChI=1S/C14H22N2O/c1-12-10-13(4-5-14(12)17-2)11-16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9,11H2,1-2H3
InChIKeyICTNGIUSRYGEFV-UHFFFAOYSA-N
XLogP1.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane 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

(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-methylpiperazine
CID 95450816
4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-amine
CID 82291366
1-[(4-methoxy-3-propoxyphenyl)methyl]piperazine
CID 39364163
2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061983
N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 84746317
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
CID 117384517
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane
CID 82305364
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906075
1-[(4-methoxy-3-methylphenyl)methyl]-2,2-dimethylpiperazine
CID 65463120
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane (CID 55039426) is 1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane is COc1ccc(CN2CCCNCC2)cc1C.
What is the InChIKey of 1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is ICTNGIUSRYGEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-12-10-13(4-5-14(12)17-2)11-16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane?
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 234.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 55039426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).