2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C19H30N2 — CID 79917318

IUPAC2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCC(CCN1CCCN2CCCCC2C1)c1ccccc1
InChIInChI=1S/C19H30N2/c1-17(18-8-3-2-4-9-18)11-15-20-12-7-14-21-13-6-5-10-19(21)16-20/h2-4,8-9,17,19H,5-7,10-16H2,1H3
InChIKeySKKAEIQAENMGJI-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.74
Rot. Bonds4

About 2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79917318) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79917318
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCC(CCN1CCCN2CCCCC2C1)c1ccccc1
InChIInChI=1S/C19H30N2/c1-17(18-8-3-2-4-9-18)11-15-20-12-7-14-21-13-6-5-10-19(21)16-20/h2-4,8-9,17,19H,5-7,10-16H2,1H3
InChIKeySKKAEIQAENMGJI-UHFFFAOYSA-N
XLogP3.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 79917318) is 2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is CC(CCN1CCCN2CCCCC2C1)c1ccccc1.
What is the InChIKey of 2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is SKKAEIQAENMGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-17(18-8-3-2-4-9-18)11-15-20-12-7-14-21-13-6-5-10-19(21)16-20/h2-4,8-9,17,19H,5-7,10-16H2,1H3.
What are the key properties of 2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 286.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79917318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).