N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide

C21H32ClN3O2 — CID 130201888

IUPACN-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide
SMILESCc1c(CN2CCNC(C)C2)cc(Cl)cc1NC(=O)CC1CCC(O)CC1
InChIInChI=1S/C21H32ClN3O2/c1-14-12-25(8-7-23-14)13-17-10-18(22)11-20(15(17)2)24-21(27)9-16-3-5-19(26)6-4-16/h10-11,14,16,19,23,26H,3-9,12-13H2,1-2H3,(H,24,27)
InChIKeyMBHRQCLWAMJATG-UHFFFAOYSA-N
MW393.96 g/mol
LogP3.32
Rot. Bonds5

About N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide

N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide (PubChem CID 130201888) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide
PubChem CID130201888
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC NameN-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide
SMILESCc1c(CN2CCNC(C)C2)cc(Cl)cc1NC(=O)CC1CCC(O)CC1
InChIInChI=1S/C21H32ClN3O2/c1-14-12-25(8-7-23-14)13-17-10-18(22)11-20(15(17)2)24-21(27)9-16-3-5-19(26)6-4-16/h10-11,14,16,19,23,26H,3-9,12-13H2,1-2H3,(H,24,27)
InChIKeyMBHRQCLWAMJATG-UHFFFAOYSA-N
XLogP3.32
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide?
The IUPAC name of N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide (CID 130201888) is N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide.
What is the SMILES notation for N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide?
The canonical SMILES for N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide is Cc1c(CN2CCNC(C)C2)cc(Cl)cc1NC(=O)CC1CCC(O)CC1.
What is the InChIKey of N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide?
The InChIKey is MBHRQCLWAMJATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-14-12-25(8-7-23-14)13-17-10-18(22)11-20(15(17)2)24-21(27)9-16-3-5-19(26)6-4-16/h10-11,14,16,19,23,26H,3-9,12-13H2,1-2H3,(H,24,27).
What are the key properties of N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide?
N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide has a molecular weight of 393.96 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-(4-hydroxycyclohexyl)acetamide is sourced from PubChem (CID 130201888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).