7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane

C13H19ClN2O — CID 82623320

IUPAC7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane
SMILESCOc1ccc(C2CCNCCN2C)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-16-8-7-15-6-5-12(16)10-3-4-13(17-2)11(14)9-10/h3-4,9,12,15H,5-8H2,1-2H3
InChIKeyRVUSOHJLSCLNKO-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.31
Rot. Bonds2

About 7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane

7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane (PubChem CID 82623320) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane.

Molecular Properties

Compound Name7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane
PubChem CID82623320
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane
SMILESCOc1ccc(C2CCNCCN2C)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-16-8-7-15-6-5-12(16)10-3-4-13(17-2)11(14)9-10/h3-4,9,12,15H,5-8H2,1-2H3
InChIKeyRVUSOHJLSCLNKO-UHFFFAOYSA-N
XLogP2.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(4-methoxyphenyl)-1-methyl-1,4-diazepane
CID 82286366
2-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpiperazine
CID 82305373
4-(3-chloro-4-methoxyphenyl)-1-methylpiperidine
CID 156561113
1-(3-chloro-4-methoxyphenyl)-N-(piperazin-1-ylmethyl)methanamine
CID 115229969
2-(3,4-dimethoxyphenyl)-1-methyl-1,4-diazepane
CID 82623166
7-(3-ethoxyphenyl)-1-methyl-1,4-diazepane
CID 82290812
7-(6-methoxy-1-benzofuran-2-yl)-1-methyl-1,4-diazepane
CID 82665869
7-(5-chlorothiophen-2-yl)-1-methyl-1,4-diazepane
CID 130117727
4-(3-chloro-4-methoxyphenyl)-1-ethyl-3-methylimidazolidin-2-one
CID 116983020
2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
CID 141386085
4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine
CID 110602947
5-(3-chloro-4-methoxyphenyl)-1-cyclopentyl-4,5-dihydroimidazol-2-amine
CID 79521731

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane?
The IUPAC name of 7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane (CID 82623320) is 7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane.
What is the SMILES notation for 7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane?
The canonical SMILES for 7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane is COc1ccc(C2CCNCCN2C)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane?
The InChIKey is RVUSOHJLSCLNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-16-8-7-15-6-5-12(16)10-3-4-13(17-2)11(14)9-10/h3-4,9,12,15H,5-8H2,1-2H3.
What are the key properties of 7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane?
7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane has a molecular weight of 254.76 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methoxyphenyl)-1-methyl-1,4-diazepane is sourced from PubChem (CID 82623320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).