(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide

C19H30ClN3O2 — CID 52515244

IUPAC(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide
SMILESCc1ccc(Cl)c(O[C@@H](C)C(=O)NCCCCN2CCN(C)CC2)c1
InChIInChI=1S/C19H30ClN3O2/c1-15-6-7-17(20)18(14-15)25-16(2)19(24)21-8-4-5-9-23-12-10-22(3)11-13-23/h6-7,14,16H,4-5,8-13H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeyGCFOXPJTWLRGDR-INIZCTEOSA-N
MW367.92 g/mol
LogP2.56
Rot. Bonds8

About (2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide

(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide (PubChem CID 52515244) has the molecular formula C19H30ClN3O2 and a molecular weight of 367.92 g/mol. Its IUPAC name is (2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide
PubChem CID52515244
Molecular FormulaC19H30ClN3O2
Molecular Weight367.92 g/mol
Exact Mass367.20
IUPAC Name(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide
SMILESCc1ccc(Cl)c(O[C@@H](C)C(=O)NCCCCN2CCN(C)CC2)c1
InChIInChI=1S/C19H30ClN3O2/c1-15-6-7-17(20)18(14-15)25-16(2)19(24)21-8-4-5-9-23-12-10-22(3)11-13-23/h6-7,14,16H,4-5,8-13H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeyGCFOXPJTWLRGDR-INIZCTEOSA-N
XLogP2.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2,4-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 99972762
(2R)-2-(2-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 94040489
2-(2-chloro-5-methylphenoxy)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119448453
(2S)-2-(2,5-dimethylphenoxy)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 95706385
2-(3-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 46770109
(2S)-2-(3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 99972774
(2S)-2-(2-chloro-5-methylphenoxy)-N-(1-propylpiperidin-4-yl)propanamide
CID 27232531
2-(3,4-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 132651642
(2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 93486474
2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide
CID 4945104
2-(2-chloro-5-methylphenoxy)-N-[3-[ethylsulfonyl(methyl)amino]propyl]propanamide
CID 55837892
2-(2-chloro-5-methylphenoxy)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 111470995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide?
The IUPAC name of (2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide (CID 52515244) is (2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide.
What is the SMILES notation for (2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide?
The canonical SMILES for (2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide is Cc1ccc(Cl)c(O[C@@H](C)C(=O)NCCCCN2CCN(C)CC2)c1.
What is the InChIKey of (2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide?
The InChIKey is GCFOXPJTWLRGDR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30ClN3O2/c1-15-6-7-17(20)18(14-15)25-16(2)19(24)21-8-4-5-9-23-12-10-22(3)11-13-23/h6-7,14,16H,4-5,8-13H2,1-3H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide?
(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide has a molecular weight of 367.92 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide is sourced from PubChem (CID 52515244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).