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

C21H27N3O3 — CID 95712950

IUPAC(2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCOc1ccc(O[C@@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H27N3O3/c1-16(27-20-10-8-19(26-3)9-11-20)21(25)22-17-4-6-18(7-5-17)24-14-12-23(2)13-15-24/h4-11,16H,12-15H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyHAEDIJVMEZMLDE-INIZCTEOSA-N
MW369.47 g/mol
LogP2.85
Rot. Bonds6

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

(2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 95712950) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID95712950
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCOc1ccc(O[C@@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H27N3O3/c1-16(27-20-10-8-19(26-3)9-11-20)21(25)22-17-4-6-18(7-5-17)24-14-12-23(2)13-15-24/h4-11,16H,12-15H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyHAEDIJVMEZMLDE-INIZCTEOSA-N
XLogP2.85
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 30857195
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
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 100584423
(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 7550636
2-(4-methylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166686
(2R)-2-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 8002204
2-(4-bromophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166744
2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 51157992
N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide
CID 18291163
2-(4-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 18268297
4-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoic acid
CID 719424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 95712950) is (2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is COc1ccc(O[C@@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is HAEDIJVMEZMLDE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16(27-20-10-8-19(26-3)9-11-20)21(25)22-17-4-6-18(7-5-17)24-14-12-23(2)13-15-24/h4-11,16H,12-15H2,1-3H3,(H,22,25)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
(2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 369.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 95712950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).