1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane

C19H23ClN2 — CID 5393145

IUPAC1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3/t19-/m0/s1
InChIKeyWEUCDJCFJHYFRL-IBGZPJMESA-N
MW314.86 g/mol
LogP4.07
Rot. Bonds3

About 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane

1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane (PubChem CID 5393145) has the molecular formula C19H23ClN2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
PubChem CID5393145
Molecular FormulaC19H23ClN2
Molecular Weight314.86 g/mol
Exact Mass314.15
IUPAC Name1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3/t19-/m0/s1
InChIKeyWEUCDJCFJHYFRL-IBGZPJMESA-N
XLogP4.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[bis(4-chlorophenyl)methyl]-4-methylpiperazine;dihydrochloride
CID 3065514
1-benzhydryl-4-methylpiperazine
CID 6726
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
1-[(4-fluorophenyl)-phenylmethyl]-4-methylpiperazine
CID 67474730
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane
CID 11175409
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
CID 123286407
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane
CID 160506934
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline
CID 58809322
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane (CID 5393145) is 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane is CN1CCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane?
The InChIKey is WEUCDJCFJHYFRL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane?
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane has a molecular weight of 314.86 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 5393145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).