N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride

C16H30ClN3O2 — CID 119415054

IUPACN-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
SMILESCC(CC(=O)N1CCCNCC1)NC(=O)C1CCCCC1.Cl
InChIInChI=1S/C16H29N3O2.ClH/c1-13(18-16(21)14-6-3-2-4-7-14)12-15(20)19-10-5-8-17-9-11-19;/h13-14,17H,2-12H2,1H3,(H,18,21);1H
InChIKeyPCFLYBILOSFOAF-UHFFFAOYSA-N
MW331.89 g/mol
LogP1.71
Rot. Bonds4

About N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride

N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride (PubChem CID 119415054) has the molecular formula C16H30ClN3O2 and a molecular weight of 331.89 g/mol. Its IUPAC name is N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
PubChem CID119415054
Molecular FormulaC16H30ClN3O2
Molecular Weight331.89 g/mol
Exact Mass331.20
IUPAC NameN-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
SMILESCC(CC(=O)N1CCCNCC1)NC(=O)C1CCCCC1.Cl
InChIInChI=1S/C16H29N3O2.ClH/c1-13(18-16(21)14-6-3-2-4-7-14)12-15(20)19-10-5-8-17-9-11-19;/h13-14,17H,2-12H2,1H3,(H,18,21);1H
InChIKeyPCFLYBILOSFOAF-UHFFFAOYSA-N
XLogP1.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3-methylpiperazin-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide
CID 119577168
N-[4-(4-aminopiperidin-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 119373643
N-[4-[4-(methylaminomethyl)piperidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 119543512
N-(2-oxo-2-piperazin-1-ylethyl)cyclohexanecarboxamide;hydrochloride
CID 119260097
N-[4-[4-(1-aminoethyl)piperidin-1-yl]-4-oxobutan-2-yl]cyclopentanecarboxamide;hydrochloride
CID 119520379
(3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112440
N-[4-[3-(methylaminomethyl)piperidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 119395625
N-(2-aminoethyl)-1-[3-(cyclohexanecarbonylamino)butanoyl]piperidine-3-carboxamide
CID 119479921
(3R)-3-(cyclohexanecarbonylamino)butanoic acid
CID 51885508
N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 119466885
N-[4-oxo-4-(3-piperazin-1-ylpropylamino)butan-2-yl]cyclopentanecarboxamide;hydrochloride
CID 119394023
N-butan-2-ylcyclooctanecarboxamide
CID 65022908

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride?
The IUPAC name of N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride (CID 119415054) is N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride is CC(CC(=O)N1CCCNCC1)NC(=O)C1CCCCC1.Cl.
What is the InChIKey of N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride?
The InChIKey is PCFLYBILOSFOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2.ClH/c1-13(18-16(21)14-6-3-2-4-7-14)12-15(20)19-10-5-8-17-9-11-19;/h13-14,17H,2-12H2,1H3,(H,18,21);1H.
What are the key properties of N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride?
N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride has a molecular weight of 331.89 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 119415054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).