1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane

C18H23N3 — CID 5106735

IUPAC1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
SMILESCc1ccccc1C(c1ccccn1)N1CCCNCC1
InChIInChI=1S/C18H23N3/c1-15-7-2-3-8-16(15)18(17-9-4-5-11-20-17)21-13-6-10-19-12-14-21/h2-5,7-9,11,18-19H,6,10,12-14H2,1H3
InChIKeyXAERRIIQONZAKM-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.77
Rot. Bonds3

About 1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane

1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane (PubChem CID 5106735) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
PubChem CID5106735
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
SMILESCc1ccccc1C(c1ccccn1)N1CCCNCC1
InChIInChI=1S/C18H23N3/c1-15-7-2-3-8-16(15)18(17-9-4-5-11-20-17)21-13-6-10-19-12-14-21/h2-5,7-9,11,18-19H,6,10,12-14H2,1H3
InChIKeyXAERRIIQONZAKM-UHFFFAOYSA-N
XLogP2.77
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
CID 4550938
1-(1-pyridin-2-ylethyl)-1,4-diazepane
CID 3815580
1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3742611
1-[naphthalen-1-yl(pyridin-2-yl)methyl]piperazine
CID 5023277
1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3814123
1-[(2-methylphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3657426
1-[(5-methyl-2-pyridinyl)-pyridin-2-ylmethyl]piperazine
CID 5017511
1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4201930
1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3761788
1-[(2-bromophenyl)-(2-methylphenyl)methyl]piperazine
CID 3900303
1-[(5-methyl-2-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4586883
1-[(S)-pyridin-2-yl(thiophen-2-yl)methyl]piperazine;dihydrochloride
CID 171287163

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane (CID 5106735) is 1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane is Cc1ccccc1C(c1ccccn1)N1CCCNCC1.
What is the InChIKey of 1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane?
The InChIKey is XAERRIIQONZAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-15-7-2-3-8-16(15)18(17-9-4-5-11-20-17)21-13-6-10-19-12-14-21/h2-5,7-9,11,18-19H,6,10,12-14H2,1H3.
What are the key properties of 1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane?
1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane has a molecular weight of 281.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 5106735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).