N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide

C21H31Cl2N3O — CID 70696192

IUPACN-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C21H31Cl2N3O/c1-2-20(27)24-17-8-6-16(7-9-17)10-11-25-12-14-26(15-13-25)19-5-3-4-18(22)21(19)23/h3-5,16-17H,2,6-15H2,1H3,(H,24,27)
InChIKeyMXIKBLWWYRRRQW-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.59
Rot. Bonds6

About N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide

N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide (PubChem CID 70696192) has the molecular formula C21H31Cl2N3O and a molecular weight of 412.41 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide
PubChem CID70696192
Molecular FormulaC21H31Cl2N3O
Molecular Weight412.41 g/mol
Exact Mass411.18
IUPAC NameN-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C21H31Cl2N3O/c1-2-20(27)24-17-8-6-16(7-9-17)10-11-25-12-14-26(15-13-25)19-5-3-4-18(22)21(19)23/h3-5,16-17H,2,6-15H2,1H3,(H,24,27)
InChIKeyMXIKBLWWYRRRQW-UHFFFAOYSA-N
XLogP4.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide?
The IUPAC name of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide (CID 70696192) is N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide is CCC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide?
The InChIKey is MXIKBLWWYRRRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2N3O/c1-2-20(27)24-17-8-6-16(7-9-17)10-11-25-12-14-26(15-13-25)19-5-3-4-18(22)21(19)23/h3-5,16-17H,2,6-15H2,1H3,(H,24,27).
What are the key properties of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide?
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide has a molecular weight of 412.41 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]propanamide is sourced from PubChem (CID 70696192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).