4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile

C23H33N3O — CID 55716002

IUPAC4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCCCCC1CCC(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C23H33N3O/c1-2-3-5-19-6-10-21(11-7-19)23(27)26-15-4-14-25(16-17-26)22-12-8-20(18-24)9-13-22/h8-9,12-13,19,21H,2-7,10-11,14-17H2,1H3
InChIKeyUIBDMZMJDMDAAA-UHFFFAOYSA-N
MW367.54 g/mol
LogP4.59
Rot. Bonds5

About 4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55716002) has the molecular formula C23H33N3O and a molecular weight of 367.54 g/mol. Its IUPAC name is 4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55716002
Molecular FormulaC23H33N3O
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCCCCC1CCC(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C23H33N3O/c1-2-3-5-19-6-10-21(11-7-19)23(27)26-15-4-14-25(16-17-26)22-12-8-20(18-24)9-13-22/h8-9,12-13,19,21H,2-7,10-11,14-17H2,1H3
InChIKeyUIBDMZMJDMDAAA-UHFFFAOYSA-N
XLogP4.59
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114936
4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720984
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile
CID 51087251
4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715816
(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 102132847
(2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid
CID 122044649
4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
CID 68549109
3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzonitrile
CID 113080898
(4-butylcyclohexyl)-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 108741197
4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720933
(4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585138

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile (CID 55716002) is 4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile is CCCCC1CCC(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is UIBDMZMJDMDAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O/c1-2-3-5-19-6-10-21(11-7-19)23(27)26-15-4-14-25(16-17-26)22-12-8-20(18-24)9-13-22/h8-9,12-13,19,21H,2-7,10-11,14-17H2,1H3.
What are the key properties of 4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 367.54 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55716002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).