1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane

C18H22ClN3 — CID 146280004

IUPAC1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2c(Cl)cncc2Cc2ccccc2)CC1
InChIInChI=1S/C18H22ClN3/c1-21-8-5-9-22(11-10-21)18-16(13-20-14-17(18)19)12-15-6-3-2-4-7-15/h2-4,6-7,13-14H,5,8-12H2,1H3
InChIKeyUDFXGYSGDOZGJK-UHFFFAOYSA-N
MW315.85 g/mol
LogP3.47
Rot. Bonds3

About 1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane

1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane (PubChem CID 146280004) has the molecular formula C18H22ClN3 and a molecular weight of 315.85 g/mol. Its IUPAC name is 1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane
PubChem CID146280004
Molecular FormulaC18H22ClN3
Molecular Weight315.85 g/mol
Exact Mass315.15
IUPAC Name1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2c(Cl)cncc2Cc2ccccc2)CC1
InChIInChI=1S/C18H22ClN3/c1-21-8-5-9-22(11-10-21)18-16(13-20-14-17(18)19)12-15-6-3-2-4-7-15/h2-4,6-7,13-14H,5,8-12H2,1H3
InChIKeyUDFXGYSGDOZGJK-UHFFFAOYSA-N
XLogP3.47
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one
CID 154748550
1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine
CID 75460793
N-methyl-1-[1-(4-methyl-1,4-diazepan-1-yl)isoquinolin-4-yl]methanamine
CID 106774974
1-[2-chloro-6-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-methylmethanamine
CID 43281338
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
CID 24852724
1-(5-cyclopentyloxy-3-pyridinyl)-4-methyl-1,4-diazepane
CID 22478500
1-[2-(bromomethyl)-3-chlorophenyl]-4-methyl-1,4-diazepane
CID 107079656
1-[4-[(2-chlorophenyl)methyl]phenyl]pyrrolidine
CID 141287996
1-methyl-4-pyridin-2-yl-1,4-diazepane
CID 11790022
1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane
CID 79632687
1-(2-chloropyrimidin-4-yl)-4-methyl-1,4-diazepane
CID 62343451

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane?
The IUPAC name of 1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane (CID 146280004) is 1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane is CN1CCCN(c2c(Cl)cncc2Cc2ccccc2)CC1.
What is the InChIKey of 1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane?
The InChIKey is UDFXGYSGDOZGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3/c1-21-8-5-9-22(11-10-21)18-16(13-20-14-17(18)19)12-15-6-3-2-4-7-15/h2-4,6-7,13-14H,5,8-12H2,1H3.
What are the key properties of 1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane?
1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane has a molecular weight of 315.85 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 146280004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).