3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane

C17H21N3 — CID 64857270

IUPAC3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
SMILESc1ccc(C2CN(Cc3ccncc3)CCCN2)cc1
InChIInChI=1S/C17H21N3/c1-2-5-16(6-3-1)17-14-20(12-4-9-19-17)13-15-7-10-18-11-8-15/h1-3,5-8,10-11,17,19H,4,9,12-14H2
InChIKeyADZFZQZWBFBUDJ-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.62
Rot. Bonds3

About 3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane

3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane (PubChem CID 64857270) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
PubChem CID64857270
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
SMILESc1ccc(C2CN(Cc3ccncc3)CCCN2)cc1
InChIInChI=1S/C17H21N3/c1-2-5-16(6-3-1)17-14-20(12-4-9-19-17)13-15-7-10-18-11-8-15/h1-3,5-8,10-11,17,19H,4,9,12-14H2
InChIKeyADZFZQZWBFBUDJ-UHFFFAOYSA-N
XLogP2.62
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-benzyl-3-phenylpiperazine
CID 51910764
5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 112644967
1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane
CID 64949388
1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane
CID 64944001
1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane
CID 64857076
1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane
CID 64857077
9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 162638422
3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane
CID 106294194
3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane
CID 64859407
1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane
CID 114532416
1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane
CID 64948938
5-[(3-phenylpiperazin-1-yl)methyl]-1,2-oxazole
CID 114186803

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane?
The IUPAC name of 3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane (CID 64857270) is 3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane is c1ccc(C2CN(Cc3ccncc3)CCCN2)cc1.
What is the InChIKey of 3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane?
The InChIKey is ADZFZQZWBFBUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-2-5-16(6-3-1)17-14-20(12-4-9-19-17)13-15-7-10-18-11-8-15/h1-3,5-8,10-11,17,19H,4,9,12-14H2.
What are the key properties of 3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane?
3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane has a molecular weight of 267.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64857270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).