4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid

C25H29N3O3 — CID 69453939

IUPAC4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid
SMILESN#CC1(c2cccc(OCc3ccccc3)c2)CCC(N2CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C25H29N3O3/c26-19-25(11-9-22(10-12-25)27-13-15-28(16-14-27)24(29)30)21-7-4-8-23(17-21)31-18-20-5-2-1-3-6-20/h1-8,17,22H,9-16,18H2,(H,29,30)
InChIKeyBRRJUCXXAVNVGC-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.27
Rot. Bonds5

About 4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid

4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid (PubChem CID 69453939) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid
PubChem CID69453939
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid
SMILESN#CC1(c2cccc(OCc3ccccc3)c2)CCC(N2CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C25H29N3O3/c26-19-25(11-9-22(10-12-25)27-13-15-28(16-14-27)24(29)30)21-7-4-8-23(17-21)31-18-20-5-2-1-3-6-20/h1-8,17,22H,9-16,18H2,(H,29,30)
InChIKeyBRRJUCXXAVNVGC-UHFFFAOYSA-N
XLogP4.27
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid
CID 166720996
4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile
CID 23133797
(4-cyclobutyl-1,4-diazepan-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 11175983
1-(3-methoxyphenyl)-4-piperidin-1-ylcyclohexane-1-carbonitrile
CID 23133805
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
1-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexane-1-carbonitrile
CID 23133699
tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate
CID 134432038
(3,3-dimethylazetidin-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 155462351
1-benzyl-4-(3-methoxyphenyl)piperidine-4-carbonitrile;hydrochloride
CID 67562153
1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 110711553
1-(3-methoxyphenyl)-4-(2-phenylethylamino)cyclohexane-1-carbonitrile
CID 23133712
4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid
CID 166721066

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid (CID 69453939) is 4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid is N#CC1(c2cccc(OCc3ccccc3)c2)CCC(N2CCN(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid?
The InChIKey is BRRJUCXXAVNVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c26-19-25(11-9-22(10-12-25)27-13-15-28(16-14-27)24(29)30)21-7-4-8-23(17-21)31-18-20-5-2-1-3-6-20/h1-8,17,22H,9-16,18H2,(H,29,30).
What are the key properties of 4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid?
4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69453939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).