3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane

C17H27ClN2O — CID 64944553

IUPAC3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane
SMILESCCC(C)C1CN(c2cc(C)c(Cl)cc2OC)CCCN1
InChIInChI=1S/C17H27ClN2O/c1-5-12(2)15-11-20(8-6-7-19-15)16-9-13(3)14(18)10-17(16)21-4/h9-10,12,15,19H,5-8,11H2,1-4H3
InChIKeyCYMGXCQYMLQOID-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.87
Rot. Bonds4

About 3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane

3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane (PubChem CID 64944553) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane
PubChem CID64944553
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane
SMILESCCC(C)C1CN(c2cc(C)c(Cl)cc2OC)CCCN1
InChIInChI=1S/C17H27ClN2O/c1-5-12(2)15-11-20(8-6-7-19-15)16-9-13(3)14(18)10-17(16)21-4/h9-10,12,15,19H,5-8,11H2,1-4H3
InChIKeyCYMGXCQYMLQOID-UHFFFAOYSA-N
XLogP3.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-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

3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane
CID 64942271
1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane
CID 64945226
1-(4-chloro-2-methoxy-5-methylphenyl)-3,3-diethyl-1,4-diazepane
CID 64945348
3-butan-2-yl-1-(4-methoxy-3-methylphenyl)piperazine
CID 64926714
1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane
CID 107617323
N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62512560
3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942519
3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane
CID 79043090
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine
CID 64924314
3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane
CID 64941881
3-butan-2-yl-1-(4-methyl-3-pyridinyl)piperazine
CID 64954803
3-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)piperazine
CID 64925235

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane (CID 64944553) is 3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane is CCC(C)C1CN(c2cc(C)c(Cl)cc2OC)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane?
The InChIKey is CYMGXCQYMLQOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-5-12(2)15-11-20(8-6-7-19-15)16-9-13(3)14(18)10-17(16)21-4/h9-10,12,15,19H,5-8,11H2,1-4H3.
What are the key properties of 3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane?
3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane has a molecular weight of 310.87 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 64944553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).