(2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate

C21H29N3O2 — CID 75440093

IUPAC(2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate
SMILESCC(C)N1CCN(c2ccc(C(=O)OC3CCCCC3C#N)cc2)CC1
InChIInChI=1S/C21H29N3O2/c1-16(2)23-11-13-24(14-12-23)19-9-7-17(8-10-19)21(25)26-20-6-4-3-5-18(20)15-22/h7-10,16,18,20H,3-6,11-14H2,1-2H3
InChIKeyVVPLJWGVERMWCW-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.46
Rot. Bonds4

About (2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate

(2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate (PubChem CID 75440093) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Name(2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate
PubChem CID75440093
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate
SMILESCC(C)N1CCN(c2ccc(C(=O)OC3CCCCC3C#N)cc2)CC1
InChIInChI=1S/C21H29N3O2/c1-16(2)23-11-13-24(14-12-23)19-9-7-17(8-10-19)21(25)26-20-6-4-3-5-18(20)15-22/h7-10,16,18,20H,3-6,11-14H2,1-2H3
InChIKeyVVPLJWGVERMWCW-UHFFFAOYSA-N
XLogP3.46
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate with MolForge

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Related Compounds

methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
2-[cyclopropyl-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 122067321
(2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371187
1-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxypiperidin-1-yl]phenyl]ethanone
CID 58747945
(3-aminopiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
CID 119381756
N-[[(2R)-oxan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 95592894
N-[[(2S)-oxan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 95592893
N-[(2-hydroxycyclopentyl)methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 111464001
[3-(methylamino)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
CID 119493758
[(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 124885433
(4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
CID 166135522
N-[[(2S)-oxolan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 94812050

Frequently Asked Questions

What is the IUPAC name of (2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate?
The IUPAC name of (2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate (CID 75440093) is (2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate.
What is the SMILES notation for (2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate?
The canonical SMILES for (2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate is CC(C)N1CCN(c2ccc(C(=O)OC3CCCCC3C#N)cc2)CC1.
What is the InChIKey of (2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate?
The InChIKey is VVPLJWGVERMWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-16(2)23-11-13-24(14-12-23)19-9-7-17(8-10-19)21(25)26-20-6-4-3-5-18(20)15-22/h7-10,16,18,20H,3-6,11-14H2,1-2H3.
What are the key properties of (2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate?
(2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate has a molecular weight of 355.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanocyclohexyl) 4-(4-propan-2-ylpiperazin-1-yl)benzoate is sourced from PubChem (CID 75440093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).