1-benzyl-4-pyridin-3-yl-1,4-diazepane

C17H21N3 — CID 22053417

IUPAC1-benzyl-4-pyridin-3-yl-1,4-diazepane
SMILESc1ccc(CN2CCCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C17H21N3/c1-2-6-16(7-3-1)15-19-10-5-11-20(13-12-19)17-8-4-9-18-14-17/h1-4,6-9,14H,5,10-13,15H2
InChIKeyKZNRJQVKHPDDHZ-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.79
Rot. Bonds3

About 1-benzyl-4-pyridin-3-yl-1,4-diazepane

1-benzyl-4-pyridin-3-yl-1,4-diazepane (PubChem CID 22053417) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-benzyl-4-pyridin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name1-benzyl-4-pyridin-3-yl-1,4-diazepane
PubChem CID22053417
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name1-benzyl-4-pyridin-3-yl-1,4-diazepane
SMILESc1ccc(CN2CCCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C17H21N3/c1-2-6-16(7-3-1)15-19-10-5-11-20(13-12-19)17-8-4-9-18-14-17/h1-4,6-9,14H,5,10-13,15H2
InChIKeyKZNRJQVKHPDDHZ-UHFFFAOYSA-N
XLogP2.79
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-4-pyridin-3-yl-1,4-diazepane
CID 22478498
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
(E)-but-2-enedioic acid;1-ethyl-4-pyridin-3-yl-1,4-diazepane
CID 159175914
1-(naphthalen-1-ylmethyl)-4-pyridin-3-ylpiperazine
CID 146025672
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
N-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]pyridine-3-carboxamide
CID 113028773
4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
CID 72844074
1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 95718209
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(4S)-1-phenyl-4-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]pyrrolidin-2-one
CID 125156467
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-(pyridin-3-ylmethyl)piperazine
CID 90507604

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-pyridin-3-yl-1,4-diazepane?
The IUPAC name of 1-benzyl-4-pyridin-3-yl-1,4-diazepane (CID 22053417) is 1-benzyl-4-pyridin-3-yl-1,4-diazepane.
What is the SMILES notation for 1-benzyl-4-pyridin-3-yl-1,4-diazepane?
The canonical SMILES for 1-benzyl-4-pyridin-3-yl-1,4-diazepane is c1ccc(CN2CCCN(c3cccnc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-pyridin-3-yl-1,4-diazepane?
The InChIKey is KZNRJQVKHPDDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-2-6-16(7-3-1)15-19-10-5-11-20(13-12-19)17-8-4-9-18-14-17/h1-4,6-9,14H,5,10-13,15H2.
What are the key properties of 1-benzyl-4-pyridin-3-yl-1,4-diazepane?
1-benzyl-4-pyridin-3-yl-1,4-diazepane has a molecular weight of 267.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-pyridin-3-yl-1,4-diazepane is sourced from PubChem (CID 22053417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).