(2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide

C15H22ClN3O2 — CID 7027007

IUPAC(2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)NN1CCN(C)CC1
InChIInChI=1S/C15H22ClN3O2/c1-11-10-13(16)4-5-14(11)21-12(2)15(20)17-19-8-6-18(3)7-9-19/h4-5,10,12H,6-9H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyKMYORJQPMJGBBI-LBPRGKRZSA-N
MW311.81 g/mol
LogP1.69
Rot. Bonds4

About (2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide

(2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide (PubChem CID 7027007) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide
PubChem CID7027007
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name(2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)NN1CCN(C)CC1
InChIInChI=1S/C15H22ClN3O2/c1-11-10-13(16)4-5-14(11)21-12(2)15(20)17-19-8-6-18(3)7-9-19/h4-5,10,12H,6-9H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyKMYORJQPMJGBBI-LBPRGKRZSA-N
XLogP1.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 25336134
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 10516151
(2R)-N-carbamoyl-2-(4-chloro-2-methylphenoxy)propanamide
CID 8709006
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
2-(4-chloro-2-methylphenoxy)-N-(2-morpholin-4-ylethyl)propanamide
CID 2931257
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283
(2S)-2-(4-chloro-2-methylphenoxy)-N-(1,3-dioxoisoindol-2-yl)propanamide
CID 981918
(2R)-2-(4-chloro-2-methylphenoxy)-N-(methylcarbamoyl)propanamide
CID 8709004
2-(4-chloro-2-methylphenoxy)-N-cycloheptylpropanamide
CID 2932831
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 1371714
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide (CID 7027007) is (2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide is Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NN1CCN(C)CC1.
What is the InChIKey of (2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is KMYORJQPMJGBBI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-11-10-13(16)4-5-14(11)21-12(2)15(20)17-19-8-6-18(3)7-9-19/h4-5,10,12H,6-9H2,1-3H3,(H,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide?
(2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 311.81 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 7027007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).