1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane]

C17H26N2 — CID 79909895

IUPAC1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane]
SMILESCC(C)N1CC2(CCCCC2)NCc2ccccc21
InChIInChI=1S/C17H26N2/c1-14(2)19-13-17(10-6-3-7-11-17)18-12-15-8-4-5-9-16(15)19/h4-5,8-9,14,18H,3,6-7,10-13H2,1-2H3
InChIKeyJAYCHHFDOHLQJM-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.71
Rot. Bonds1

About 1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane]

1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane] (PubChem CID 79909895) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane].

Molecular Properties

Compound Name1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane]
PubChem CID79909895
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane]
SMILESCC(C)N1CC2(CCCCC2)NCc2ccccc21
InChIInChI=1S/C17H26N2/c1-14(2)19-13-17(10-6-3-7-11-17)18-12-15-8-4-5-9-16(15)19/h4-5,8-9,14,18H,3,6-7,10-13H2,1-2H3
InChIKeyJAYCHHFDOHLQJM-UHFFFAOYSA-N
XLogP3.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane]
CID 79908018
spiro[2,4-dihydro-1H-isoquinoline-3,1'-cycloheptane]
CID 141049949
4-(2-bromophenyl)-3-propan-2-yl-1,4-diazaspiro[5.5]undecane
CID 64934711
1-propan-2-ylspiro[2H-indole-3,3'-piperidine];hydrochloride
CID 70110226
1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909667
3-ethyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908305
5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane];hydrochloride
CID 2858271
3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909672
1-cyclohexyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 82923899
3-ethyl-4-(2-fluorophenyl)-1,4-diazaspiro[5.5]undecane
CID 64933062
3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine
CID 107888760
1-propan-2-yl-3,4-dihydroquinazolin-2-one
CID 58860770

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane]?
The IUPAC name of 1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane] (CID 79909895) is 1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane].
What is the SMILES notation for 1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane]?
The canonical SMILES for 1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane] is CC(C)N1CC2(CCCCC2)NCc2ccccc21.
What is the InChIKey of 1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane]?
The InChIKey is JAYCHHFDOHLQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-14(2)19-13-17(10-6-3-7-11-17)18-12-15-8-4-5-9-16(15)19/h4-5,8-9,14,18H,3,6-7,10-13H2,1-2H3.
What are the key properties of 1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane]?
1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane] has a molecular weight of 258.41 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane] is sourced from PubChem (CID 79909895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).