2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide

C21H25ClN4O3 — CID 75400840

IUPAC2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide
SMILESCc1ccc(Cl)c(OC(C)C(=O)Nc2ccnc(C(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C21H25ClN4O3/c1-14-4-5-17(22)19(12-14)29-15(2)20(27)24-16-6-7-23-18(13-16)21(28)26-10-8-25(3)9-11-26/h4-7,12-13,15H,8-11H2,1-3H3,(H,23,24,27)
InChIKeyMHACEWRCXUWAPY-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.84
Rot. Bonds5

About 2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide

2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide (PubChem CID 75400840) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide
PubChem CID75400840
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide
SMILESCc1ccc(Cl)c(OC(C)C(=O)Nc2ccnc(C(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C21H25ClN4O3/c1-14-4-5-17(22)19(12-14)29-15(2)20(27)24-16-6-7-23-18(13-16)21(28)26-10-8-25(3)9-11-26/h4-7,12-13,15H,8-11H2,1-3H3,(H,23,24,27)
InChIKeyMHACEWRCXUWAPY-UHFFFAOYSA-N
XLogP2.84
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2-chloro-5-methylphenoxy)-N-phenylpropanamide
CID 7642896
(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide
CID 52515244
N-(4-aminophenyl)-2-(2-chloro-5-methylphenoxy)propanamide
CID 43364367
[4-(3,5-dimethylanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208134
N-(3,4-dichlorophenyl)-2-(4-methylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109084396
2-(2-chloro-5-methylphenoxy)-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 47248031
4-methyl-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]benzenesulfonamide
CID 20873893
1-[4-[4-(3,4-dichloroanilino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209127
[4-(3-methylbutylamino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208113
[4-(3-chloroanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208151
(2R)-2-(2,5-dichlorophenoxy)-N-(4-methylphenyl)propanamide
CID 2588733
(2R)-2-(2,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 95712980

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide?
The IUPAC name of 2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide (CID 75400840) is 2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide.
What is the SMILES notation for 2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide?
The canonical SMILES for 2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide is Cc1ccc(Cl)c(OC(C)C(=O)Nc2ccnc(C(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of 2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide?
The InChIKey is MHACEWRCXUWAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-14-4-5-17(22)19(12-14)29-15(2)20(27)24-16-6-7-23-18(13-16)21(28)26-10-8-25(3)9-11-26/h4-7,12-13,15H,8-11H2,1-3H3,(H,23,24,27).
What are the key properties of 2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide?
2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide has a molecular weight of 416.91 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenoxy)-N-[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]propanamide is sourced from PubChem (CID 75400840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).