N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide

C18H27ClN3O+ — CID 7345960

IUPACN-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1
InChIInChI=1S/C18H26ClN3O/c1-14-16(19)8-5-9-17(14)20-18(23)22-12-10-21(11-13-22)15-6-3-2-4-7-15/h5,8-9,15H,2-4,6-7,10-13H2,1H3,(H,20,23)/p+1
InChIKeyWZBIBCPXHOHVLA-UHFFFAOYSA-O
MW336.89 g/mol
LogP2.71
Rot. Bonds2

About N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide

N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide (PubChem CID 7345960) has the molecular formula C18H27ClN3O+ and a molecular weight of 336.89 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide
PubChem CID7345960
Molecular FormulaC18H27ClN3O+
Molecular Weight336.89 g/mol
Exact Mass336.18
IUPAC NameN-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1
InChIInChI=1S/C18H26ClN3O/c1-14-16(19)8-5-9-17(14)20-18(23)22-12-10-21(11-13-22)15-6-3-2-4-7-15/h5,8-9,15H,2-4,6-7,10-13H2,1H3,(H,20,23)/p+1
InChIKeyWZBIBCPXHOHVLA-UHFFFAOYSA-O
XLogP2.71
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazine-1-carboxamide
CID 2970234
N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99591307
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide
CID 20907587
N-(3-chloro-2-methylphenyl)-4-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111834
N-(3-chloro-4-fluorophenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide
CID 7364521
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
CID 9284197
N-(3-hydroxy-2-methylphenyl)piperidine-1-carboxamide
CID 79155888
2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
CID 47335495
N-(3-chloro-2-methylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 17388082
N-(3-chloro-2-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113096

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide (CID 7345960) is N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide is Cc1c(Cl)cccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide?
The InChIKey is WZBIBCPXHOHVLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26ClN3O/c1-14-16(19)8-5-9-17(14)20-18(23)22-12-10-21(11-13-22)15-6-3-2-4-7-15/h5,8-9,15H,2-4,6-7,10-13H2,1H3,(H,20,23)/p+1.
What are the key properties of N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide?
N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide has a molecular weight of 336.89 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide is sourced from PubChem (CID 7345960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).