4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C14H28N2 — CID 123656866

IUPAC4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCCC1CN(C(C)C)CC2CCCCN2C1
InChIInChI=1S/C14H28N2/c1-4-13-9-15-8-6-5-7-14(15)11-16(10-13)12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyCLDOHKAHYUNVPH-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.59
Rot. Bonds2

About 4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 123656866) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID123656866
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCCC1CN(C(C)C)CC2CCCCN2C1
InChIInChI=1S/C14H28N2/c1-4-13-9-15-8-6-5-7-14(15)11-16(10-13)12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyCLDOHKAHYUNVPH-UHFFFAOYSA-N
XLogP2.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(1-propan-2-ylpyrrolidin-3-yl)piperidine
CID 58850224
2-(3-ethylcyclohexyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
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(8aR)-2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;ethane
CID 161281609
ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 145315776
1-cyclopropyl-3-ethylpiperidine
CID 76560892
ethane;methane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 160550613
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanethiol
CID 166817734
2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926112
2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 123656866) is 4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is CCC1CN(C(C)C)CC2CCCCN2C1.
What is the InChIKey of 4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is CLDOHKAHYUNVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-4-13-9-15-8-6-5-7-14(15)11-16(10-13)12(2)3/h12-14H,4-11H2,1-3H3.
What are the key properties of 4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 224.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 123656866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).