2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine

C18H28ClN3 — CID 16673943

IUPAC2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(CC2(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C18H28ClN3/c1-20(2)9-10-21-11-13-22(14-12-21)15-18(7-8-18)16-3-5-17(19)6-4-16/h3-6H,7-15H2,1-2H3
InChIKeyIEKLDGWQEAETGD-UHFFFAOYSA-N
MW321.90 g/mol
LogP2.55
Rot. Bonds6

About 2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 16673943) has the molecular formula C18H28ClN3 and a molecular weight of 321.90 g/mol. Its IUPAC name is 2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID16673943
Molecular FormulaC18H28ClN3
Molecular Weight321.90 g/mol
Exact Mass321.20
IUPAC Name2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(CC2(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C18H28ClN3/c1-20(2)9-10-21-11-13-22(14-12-21)15-18(7-8-18)16-3-5-17(19)6-4-16/h3-6H,7-15H2,1-2H3
InChIKeyIEKLDGWQEAETGD-UHFFFAOYSA-N
XLogP2.55
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.90
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Chlorcyclizine
CID 2710
Sibutramine
CID 5210
Chlorcyclizine Hydrochloride
CID 62413
1-(2-(3,4-Dichlorophenyl)ethyl)-4-methylpiperazine
CID 574780
1-[2-(3,4-Dichlorophenyl)ethyl]-4-propylpiperazine
CID 587944
BD 1063 Dihydrochloride
CID 11617161
1-Butyl-4-[2-(3,4-dichloro-phenyl)-ethyl]-piperazine
CID 44313950
N-((1-(3,4-dichlorophenyl)cyclohexyl)methyl)-N-methylethanamine
CID 53317143
1-((1-(3,4-Dichlorophenyl)cyclohexyl)methyl)-4-methylpiperazine
CID 53317144
n-((1-(3,4-Dichlorophenyl)cyclohexyl)methyl)-n-ethylethanamine
CID 53318434
Chlorcyclizine, (R)-
CID 688438
2-Azabutane, 1-[1-methylazacyclohex-2-yl]-2-methyl-4-[3,4-dichlorophenyl]-
CID 566741

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine (CID 16673943) is 2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine is CN(C)CCN1CCN(CC2(c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is IEKLDGWQEAETGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3/c1-20(2)9-10-21-11-13-22(14-12-21)15-18(7-8-18)16-3-5-17(19)6-4-16/h3-6H,7-15H2,1-2H3.
What are the key properties of 2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 321.90 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 16673943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).