5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile

C24H37ClN4O — CID 143598737

IUPAC5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile
SMILESCc1c(Cl)cccc1N1CCN(CCC2CCC(NC(O)CCCC#N)CC2)CC1
InChIInChI=1S/C24H37ClN4O/c1-19-22(25)5-4-6-23(19)29-17-15-28(16-18-29)14-12-20-8-10-21(11-9-20)27-24(30)7-2-3-13-26/h4-6,20-21,24,27,30H,2-3,7-12,14-18H2,1H3
InChIKeyAYJXSPFEAIDGQN-UHFFFAOYSA-N
MW433.04 g/mol
LogP4.32
Rot. Bonds9

About 5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile

5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile (PubChem CID 143598737) has the molecular formula C24H37ClN4O and a molecular weight of 433.04 g/mol. Its IUPAC name is 5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile.

Molecular Properties

Compound Name5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile
PubChem CID143598737
Molecular FormulaC24H37ClN4O
Molecular Weight433.04 g/mol
Exact Mass432.27
IUPAC Name5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile
SMILESCc1c(Cl)cccc1N1CCN(CCC2CCC(NC(O)CCCC#N)CC2)CC1
InChIInChI=1S/C24H37ClN4O/c1-19-22(25)5-4-6-23(19)29-17-15-28(16-18-29)14-12-20-8-10-21(11-9-20)27-24(30)7-2-3-13-26/h4-6,20-21,24,27,30H,2-3,7-12,14-18H2,1H3
InChIKeyAYJXSPFEAIDGQN-UHFFFAOYSA-N
XLogP4.32
TPSA62.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.04
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-methoxybutanamide
CID 91468660
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855
4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
CID 43086163
[[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-hydroxymethylidene]-dimethylazanium
CID 139031870
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
CID 11200383
1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
CID 20649335
1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine
CID 22957128
4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile
CID 143598611
2-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-N,N-dimethylacetamide;hydrochloride
CID 158018409
6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile
CID 162564591
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 142773095

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile?
The IUPAC name of 5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile (CID 143598737) is 5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile.
What is the SMILES notation for 5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile?
The canonical SMILES for 5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile is Cc1c(Cl)cccc1N1CCN(CCC2CCC(NC(O)CCCC#N)CC2)CC1.
What is the InChIKey of 5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile?
The InChIKey is AYJXSPFEAIDGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN4O/c1-19-22(25)5-4-6-23(19)29-17-15-28(16-18-29)14-12-20-8-10-21(11-9-20)27-24(30)7-2-3-13-26/h4-6,20-21,24,27,30H,2-3,7-12,14-18H2,1H3.
What are the key properties of 5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile?
5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile has a molecular weight of 433.04 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-5-hydroxypentanenitrile is sourced from PubChem (CID 143598737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).