1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane

C18H28ClN3 — CID 118887253

IUPAC1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(C2CCN(Cc3ccccc3Cl)CC2)CC1
InChIInChI=1S/C18H28ClN3/c1-20-9-4-10-22(14-13-20)17-7-11-21(12-8-17)15-16-5-2-3-6-18(16)19/h2-3,5-6,17H,4,7-15H2,1H3
InChIKeyLMQSIGHIRXHYLE-UHFFFAOYSA-N
MW321.90 g/mol
LogP2.94
Rot. Bonds3

About 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane

1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane (PubChem CID 118887253) has the molecular formula C18H28ClN3 and a molecular weight of 321.90 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane
PubChem CID118887253
Molecular FormulaC18H28ClN3
Molecular Weight321.90 g/mol
Exact Mass321.20
IUPAC Name1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(C2CCN(Cc3ccccc3Cl)CC2)CC1
InChIInChI=1S/C18H28ClN3/c1-20-9-4-10-22(14-13-20)17-7-11-21(12-8-17)15-16-5-2-3-6-18(16)19/h2-3,5-6,17H,4,7-15H2,1H3
InChIKeyLMQSIGHIRXHYLE-UHFFFAOYSA-N
XLogP2.94
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.90
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2-chloro-4-phenoxyphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
CID 167845906
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 138382667
1-[(2-chlorophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 17366702
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
1-[(2-chlorophenyl)methyl]-3-methylimidazolidine
CID 129042674
1-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
CID 937246
1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride
CID 163326473
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]propan-2-ol
CID 172900561
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
1-[(2-chlorophenyl)methyl]-4-sulfanylpiperazine
CID 135200099

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane (CID 118887253) is 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane is CN1CCCN(C2CCN(Cc3ccccc3Cl)CC2)CC1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane?
The InChIKey is LMQSIGHIRXHYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3/c1-20-9-4-10-22(14-13-20)17-7-11-21(12-8-17)15-16-5-2-3-6-18(16)19/h2-3,5-6,17H,4,7-15H2,1H3.
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane?
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane has a molecular weight of 321.90 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 118887253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).