N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide

C29H36N4O3 — CID 30509392

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C29H36N4O3/c1-31(2)24-11-9-23(10-12-24)28(33-19-17-32(18-20-33)25-7-5-4-6-8-25)21-30-29(34)22-36-27-15-13-26(35-3)14-16-27/h4-16,28H,17-22H2,1-3H3,(H,30,34)/t28-/m0/s1
InChIKeyKKQFQHXYLDBUQR-NDEPHWFRSA-N
MW488.63 g/mol
LogP3.82
Rot. Bonds10

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 30509392) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
PubChem CID30509392
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C29H36N4O3/c1-31(2)24-11-9-23(10-12-24)28(33-19-17-32(18-20-33)25-7-5-4-6-8-25)21-30-29(34)22-36-27-15-13-26(35-3)14-16-27/h4-16,28H,17-22H2,1-3H3,(H,30,34)/t28-/m0/s1
InChIKeyKKQFQHXYLDBUQR-NDEPHWFRSA-N
XLogP3.82
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 18564941
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(2-methylphenoxy)acetamide
CID 43956882
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 30509361
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-phenoxyacetamide
CID 7496663
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-2-phenoxyacetamide
CID 30630276
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenoxyacetamide
CID 27771479
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide
CID 27652339
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27443368
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide
CID 27420457
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide
CID 27420452
N-[2-(4-ethylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-2-phenoxyacetamide
CID 112505249
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-naphthalen-2-yloxyacetamide
CID 30508985

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide (CID 30509392) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is KKQFQHXYLDBUQR-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-31(2)24-11-9-23(10-12-24)28(33-19-17-32(18-20-33)25-7-5-4-6-8-25)21-30-29(34)22-36-27-15-13-26(35-3)14-16-27/h4-16,28H,17-22H2,1-3H3,(H,30,34)/t28-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 488.63 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 30509392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).