N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide

C29H36N4O2 — CID 27652339

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C29H36N4O2/c1-4-35-27-16-12-24(13-17-27)29(34)30-22-28(23-10-14-25(15-11-23)31(2)3)33-20-18-32(19-21-33)26-8-6-5-7-9-26/h5-17,28H,4,18-22H2,1-3H3,(H,30,34)/t28-/m1/s1
InChIKeyTVOKQSQTWYDGSR-MUUNZHRXSA-N
MW472.63 g/mol
LogP4.44
Rot. Bonds9

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide (PubChem CID 27652339) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide
PubChem CID27652339
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C29H36N4O2/c1-4-35-27-16-12-24(13-17-27)29(34)30-22-28(23-10-14-25(15-11-23)31(2)3)33-20-18-32(19-21-33)26-8-6-5-7-9-26/h5-17,28H,4,18-22H2,1-3H3,(H,30,34)/t28-/m1/s1
InChIKeyTVOKQSQTWYDGSR-MUUNZHRXSA-N
XLogP4.44
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide
CID 7496411
ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 7497445
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide
CID 27652351
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-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 30509392
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 18564941
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 43956934
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27420367
N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-N-propyloxamide
CID 18583716
N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 43996755
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 43956827

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide (CID 27652339) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide?
The InChIKey is TVOKQSQTWYDGSR-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-4-35-27-16-12-24(13-17-27)29(34)30-22-28(23-10-14-25(15-11-23)31(2)3)33-20-18-32(19-21-33)26-8-6-5-7-9-26/h5-17,28H,4,18-22H2,1-3H3,(H,30,34)/t28-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide has a molecular weight of 472.63 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide is sourced from PubChem (CID 27652339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).