1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane

C20H25ClN2 — CID 4615569

IUPAC1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
SMILESCc1cc(C)cc(C(c2cccc(Cl)c2)N2CCCNCC2)c1
InChIInChI=1S/C20H25ClN2/c1-15-11-16(2)13-18(12-15)20(17-5-3-6-19(21)14-17)23-9-4-7-22-8-10-23/h3,5-6,11-14,20,22H,4,7-10H2,1-2H3
InChIKeyRMLQKXQSIQCHNR-UHFFFAOYSA-N
MW328.89 g/mol
LogP4.34
Rot. Bonds3

About 1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane

1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane (PubChem CID 4615569) has the molecular formula C20H25ClN2 and a molecular weight of 328.89 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
PubChem CID4615569
Molecular FormulaC20H25ClN2
Molecular Weight328.89 g/mol
Exact Mass328.17
IUPAC Name1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
SMILESCc1cc(C)cc(C(c2cccc(Cl)c2)N2CCCNCC2)c1
InChIInChI=1S/C20H25ClN2/c1-15-11-16(2)13-18(12-15)20(17-5-3-6-19(21)14-17)23-9-4-7-22-8-10-23/h3,5-6,11-14,20,22H,4,7-10H2,1-2H3
InChIKeyRMLQKXQSIQCHNR-UHFFFAOYSA-N
XLogP4.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.89
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 4296958
1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 5105220
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3829385
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3259309
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 3798790
1-[(3-chlorophenyl)-pyridin-3-ylmethyl]piperazine
CID 3810529
1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657
6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
CID 5238042
1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605
1-[(3-chlorophenyl)-naphthalen-2-ylmethyl]piperazine
CID 4601927

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane (CID 4615569) is 1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane is Cc1cc(C)cc(C(c2cccc(Cl)c2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane?
The InChIKey is RMLQKXQSIQCHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2/c1-15-11-16(2)13-18(12-15)20(17-5-3-6-19(21)14-17)23-9-4-7-22-8-10-23/h3,5-6,11-14,20,22H,4,7-10H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane?
1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane has a molecular weight of 328.89 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4615569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).