1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride

C14H27ClN2O — CID 119415243

IUPAC1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride
SMILESCC(C)CC1(C(=O)N2CCCNCC2)CCC1.Cl
InChIInChI=1S/C14H26N2O.ClH/c1-12(2)11-14(5-3-6-14)13(17)16-9-4-7-15-8-10-16;/h12,15H,3-11H2,1-2H3;1H
InChIKeyRKFMJTZPEKXKJU-UHFFFAOYSA-N
MW274.84 g/mol
LogP2.45
Rot. Bonds3

About 1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride

1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride (PubChem CID 119415243) has the molecular formula C14H27ClN2O and a molecular weight of 274.84 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride
PubChem CID119415243
Molecular FormulaC14H27ClN2O
Molecular Weight274.84 g/mol
Exact Mass274.18
IUPAC Name1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride
SMILESCC(C)CC1(C(=O)N2CCCNCC2)CCC1.Cl
InChIInChI=1S/C14H26N2O.ClH/c1-12(2)11-14(5-3-6-14)13(17)16-9-4-7-15-8-10-16;/h12,15H,3-11H2,1-2H3;1H
InChIKeyRKFMJTZPEKXKJU-UHFFFAOYSA-N
XLogP2.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.84
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid
CID 62096963
[1-(hydroxymethyl)cyclohexyl]-piperazin-1-ylmethanone
CID 82509882
N,N-dimethyl-4-[1-(2-methylpropyl)cyclopentanecarbonyl]piperazine-1-carboxamide
CID 75425461
1-(1,4-diazepan-1-yl)-2,2,4-trimethylpentan-1-one;hydrochloride
CID 119415827
[4-(aminomethyl)-4-methylpiperidin-1-yl]-[1-(2-methylpropyl)cyclopentyl]methanone
CID 107160172
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(2-methylpropyl)cyclobutyl]methanone
CID 119645218
1-(2-methylpropyl)-N-(3-piperazin-1-ylpropyl)cyclobutane-1-carboxamide
CID 119391627
1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone
CID 113265250
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(2-methylpropyl)cyclopentyl]methanone
CID 80550886
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-methylpropyl)cyclopentyl]methanone;hydrochloride
CID 119593126
azocan-1-yl-(3-ethylpiperidin-3-yl)methanone
CID 55179345
2-cyclopentyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 50988752

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride (CID 119415243) is 1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride is CC(C)CC1(C(=O)N2CCCNCC2)CCC1.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride?
The InChIKey is RKFMJTZPEKXKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O.ClH/c1-12(2)11-14(5-3-6-14)13(17)16-9-4-7-15-8-10-16;/h12,15H,3-11H2,1-2H3;1H.
What are the key properties of 1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride?
1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride has a molecular weight of 274.84 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-(2-methylpropyl)cyclobutyl]methanone;hydrochloride is sourced from PubChem (CID 119415243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).