2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C17H32N2 — CID 79939394

IUPAC2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCC1CCC(CN2CCCN3CCCC3C2)CC1
InChIInChI=1S/C17H32N2/c1-2-15-6-8-16(9-7-15)13-18-10-4-12-19-11-3-5-17(19)14-18/h15-17H,2-14H2,1H3
InChIKeyMBIZJHQYHAWTTE-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.37
Rot. Bonds3

About 2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79939394) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79939394
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCC1CCC(CN2CCCN3CCCC3C2)CC1
InChIInChI=1S/C17H32N2/c1-2-15-6-8-16(9-7-15)13-18-10-4-12-19-11-3-5-17(19)14-18/h15-17H,2-14H2,1H3
InChIKeyMBIZJHQYHAWTTE-UHFFFAOYSA-N
XLogP3.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-ethylcyclohexyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79930234
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclohexyl]methanamine
CID 79532956
2-(cyclobutylmethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925982
2-(cyclopentylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79038048
1-(cyclobutylmethyl)-3-ethylpiperidine
CID 143174975
2-[(4-ethylcyclohexyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939317
3-ethyl-1-[(4-fluorocyclohexyl)methyl]piperidine
CID 163155823
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpropan-2-amine
CID 63151224
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2,2,5,5-tetramethyloxolan-3-amine
CID 79914347
1-(3-ethylcyclobutyl)-4-[(4-ethylcyclohexyl)methyl]piperazine
CID 177134711
3-ethyl-1-[(4-ethylcyclohexyl)methyl]azetidine
CID 130320709
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile
CID 63150575

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79939394) is 2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is CCC1CCC(CN2CCCN3CCCC3C2)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is MBIZJHQYHAWTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2/c1-2-15-6-8-16(9-7-15)13-18-10-4-12-19-11-3-5-17(19)14-18/h15-17H,2-14H2,1H3.
What are the key properties of 2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 264.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79939394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).