1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane

C17H21N3 — CID 142175555

IUPAC1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane
SMILESCc1ccc(N2CCCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C17H21N3/c1-15-6-8-16(9-7-15)19-11-4-12-20(14-13-19)17-5-2-3-10-18-17/h2-3,5-10H,4,11-14H2,1H3
InChIKeyMYBKTTIRHPWMOK-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.11
Rot. Bonds2

About 1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane

1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane (PubChem CID 142175555) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane
PubChem CID142175555
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane
SMILESCc1ccc(N2CCCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C17H21N3/c1-15-6-8-16(9-7-15)19-11-4-12-20(14-13-19)17-5-2-3-10-18-17/h2-3,5-10H,4,11-14H2,1H3
InChIKeyMYBKTTIRHPWMOK-UHFFFAOYSA-N
XLogP3.11
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-pyridin-2-yl-1,4-diazepane
CID 11790022
1-(4-methylsulfanylphenyl)-4-pyridin-2-ylpiperazine
CID 171622110
3-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)aniline
CID 115980573
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane
CID 47147001
1-(6-methyl-2-pyridinyl)-4-pyridin-2-ylpiperazine
CID 133313241
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
1-(2-chloro-4-pyridinyl)-4-(4-methylphenyl)-1,4-diazepane
CID 133359948
methanamine;1-methyl-4-pyridin-2-ylpiperazine
CID 145148686
2-(4-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetonitrile
CID 84756581
1-chloro-4-pyridin-2-ylpiperazine
CID 130280526
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573949

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane?
The IUPAC name of 1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane (CID 142175555) is 1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane?
The canonical SMILES for 1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane is Cc1ccc(N2CCCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane?
The InChIKey is MYBKTTIRHPWMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-15-6-8-16(9-7-15)19-11-4-12-20(14-13-19)17-5-2-3-10-18-17/h2-3,5-10H,4,11-14H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane?
1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane has a molecular weight of 267.38 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane is sourced from PubChem (CID 142175555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).