(2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

C21H27N3O2 — CID 30857195

IUPAC(2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H27N3O2/c1-16-4-10-20(11-5-16)26-17(2)21(25)22-18-6-8-19(9-7-18)24-14-12-23(3)13-15-24/h4-11,17H,12-15H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyHQHPHHRLQUEUNV-KRWDZBQOSA-N
MW353.47 g/mol
LogP3.15
Rot. Bonds5

About (2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

(2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 30857195) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID30857195
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H27N3O2/c1-16-4-10-20(11-5-16)26-17(2)21(25)22-18-6-8-19(9-7-18)24-14-12-23(3)13-15-24/h4-11,17H,12-15H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyHQHPHHRLQUEUNV-KRWDZBQOSA-N
XLogP3.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 95712950
2-(4-methylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166686
2-(4-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 17419365
(2S)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-naphthalen-2-yloxypropanamide
CID 99131039
(2R)-2-(2,5-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 95712980
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 100584423
(2S)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 38925563
(2R)-2-(2,3-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 38925558
2-(4-bromophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166744
(2R)-2-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 8002204
(2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100506199
2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 51157992

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 30857195) is (2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of (2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is HQHPHHRLQUEUNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-4-10-20(11-5-16)26-17(2)21(25)22-18-6-8-19(9-7-18)24-14-12-23(3)13-15-24/h4-11,17H,12-15H2,1-3H3,(H,22,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
(2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 353.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 30857195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).