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

C24H25ClN2 — CID 3829385

IUPAC1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
SMILESClc1cccc(C(c2ccc(-c3ccccc3)cc2)N2CCCNCC2)c1
InChIInChI=1S/C24H25ClN2/c25-23-9-4-8-22(18-23)24(27-16-5-14-26-15-17-27)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-4,6-13,18,24,26H,5,14-17H2
InChIKeyAVOLLZSVYHRVND-UHFFFAOYSA-N
MW376.93 g/mol
LogP5.39
Rot. Bonds4

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

1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane (PubChem CID 3829385) has the molecular formula C24H25ClN2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
PubChem CID3829385
Molecular FormulaC24H25ClN2
Molecular Weight376.93 g/mol
Exact Mass376.17
IUPAC Name1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
SMILESClc1cccc(C(c2ccc(-c3ccccc3)cc2)N2CCCNCC2)c1
InChIInChI=1S/C24H25ClN2/c25-23-9-4-8-22(18-23)24(27-16-5-14-26-15-17-27)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-4,6-13,18,24,26H,5,14-17H2
InChIKeyAVOLLZSVYHRVND-UHFFFAOYSA-N
XLogP5.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.93
LogP ≤ 55.39
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-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4615569
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
1-[(3-chlorophenyl)-naphthalen-2-ylmethyl]piperazine
CID 4601927
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane
CID 160506934
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687
1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
CID 3457794
1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 5105220
1-[naphthalen-2-yl-(4-phenylphenyl)methyl]piperazine
CID 5211839
6-[(3-chlorophenyl)-(1,4-diazepan-1-yl)methyl]isoquinoline
CID 5238042
1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3814123
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane (CID 3829385) is 1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane is Clc1cccc(C(c2ccc(-c3ccccc3)cc2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane?
The InChIKey is AVOLLZSVYHRVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2/c25-23-9-4-8-22(18-23)24(27-16-5-14-26-15-17-27)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-4,6-13,18,24,26H,5,14-17H2.
What are the key properties of 1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane?
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane has a molecular weight of 376.93 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3829385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).