4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile

C23H33ClN4O2 — CID 143598611

IUPAC4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile
SMILESCOc1c(Cl)cccc1N1CCN(CCC2CCC(C(N)C(=O)CC#N)CC2)CC1
InChIInChI=1S/C23H33ClN4O2/c1-30-23-19(24)3-2-4-20(23)28-15-13-27(14-16-28)12-10-17-5-7-18(8-6-17)22(26)21(29)9-11-25/h2-4,17-18,22H,5-10,12-16,26H2,1H3
InChIKeyKBIHLJMSWPXFTC-UHFFFAOYSA-N
MW433.00 g/mol
LogP3.48
Rot. Bonds8

About 4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile

4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile (PubChem CID 143598611) has the molecular formula C23H33ClN4O2 and a molecular weight of 433.00 g/mol. Its IUPAC name is 4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile
PubChem CID143598611
Molecular FormulaC23H33ClN4O2
Molecular Weight433.00 g/mol
Exact Mass432.23
IUPAC Name4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile
SMILESCOc1c(Cl)cccc1N1CCN(CCC2CCC(C(N)C(=O)CC#N)CC2)CC1
InChIInChI=1S/C23H33ClN4O2/c1-30-23-19(24)3-2-4-20(23)28-15-13-27(14-16-28)12-10-17-5-7-18(8-6-17)22(26)21(29)9-11-25/h2-4,17-18,22H,5-10,12-16,26H2,1H3
InChIKeyKBIHLJMSWPXFTC-UHFFFAOYSA-N
XLogP3.48
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile
CID 162584199
4-[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-methoxybutanamide
CID 91468660
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 11365069
[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
CID 11200383
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855
2-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-N,N-dimethylacetamide;hydrochloride
CID 158018409
5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile
CID 143598737
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 142773095
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 141198642
2-[4-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide
CID 91366186
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexan-1-amine
CID 68812752
N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide
CID 118481210

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile?
The IUPAC name of 4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile (CID 143598611) is 4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile.
What is the SMILES notation for 4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile?
The canonical SMILES for 4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile is COc1c(Cl)cccc1N1CCN(CCC2CCC(C(N)C(=O)CC#N)CC2)CC1.
What is the InChIKey of 4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile?
The InChIKey is KBIHLJMSWPXFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O2/c1-30-23-19(24)3-2-4-20(23)28-15-13-27(14-16-28)12-10-17-5-7-18(8-6-17)22(26)21(29)9-11-25/h2-4,17-18,22H,5-10,12-16,26H2,1H3.
What are the key properties of 4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile?
4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile has a molecular weight of 433.00 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile is sourced from PubChem (CID 143598611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).