(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone

C18H26N2O — CID 131702217

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCCN(C3CCC3)CC2)cc1
InChIInChI=1S/C18H26N2O/c1-2-15-7-9-16(10-8-15)18(21)20-12-4-11-19(13-14-20)17-5-3-6-17/h7-10,17H,2-6,11-14H2,1H3
InChIKeyQPRYNPOFQYTYQN-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.95
Rot. Bonds3

About (4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone (PubChem CID 131702217) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
PubChem CID131702217
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCCN(C3CCC3)CC2)cc1
InChIInChI=1S/C18H26N2O/c1-2-15-7-9-16(10-8-15)18(21)20-12-4-11-19(13-14-20)17-5-3-6-17/h7-10,17H,2-6,11-14H2,1H3
InChIKeyQPRYNPOFQYTYQN-UHFFFAOYSA-N
XLogP2.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 102851595
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
(3S)-3-[4-(4-ethylbenzoyl)piperazin-1-yl]oxolan-2-one
CID 35136412
1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 95157083
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(4-cyclohexylpiperazin-1-yl)-(4-propoxyphenyl)methanone
CID 17249054
(4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
CID 11304221
[4-(aminomethyl)phenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 60947643
[1-(4-aminobenzoyl)azetidin-3-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 70221560
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 11538325
[4-(difluoromethyl)piperidin-1-yl]-(4-ethylphenyl)methanone
CID 118929982

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone (CID 131702217) is (4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2CCCN(C3CCC3)CC2)cc1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone?
The InChIKey is QPRYNPOFQYTYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-15-7-9-16(10-8-15)18(21)20-12-4-11-19(13-14-20)17-5-3-6-17/h7-10,17H,2-6,11-14H2,1H3.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone has a molecular weight of 286.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone is sourced from PubChem (CID 131702217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).