N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide

C28H34N4O2 — CID 27420452

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C28H34N4O2/c1-30(2)24-14-12-22(13-15-24)27(21-29-28(33)23-8-7-11-26(20-23)34-3)32-18-16-31(17-19-32)25-9-5-4-6-10-25/h4-15,20,27H,16-19,21H2,1-3H3,(H,29,33)/t27-/m1/s1
InChIKeyHSPUYELYGYRPIH-HHHXNRCGSA-N
MW458.61 g/mol
LogP4.05
Rot. Bonds8

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide (PubChem CID 27420452) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide
PubChem CID27420452
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C28H34N4O2/c1-30(2)24-14-12-22(13-15-24)27(21-29-28(33)23-8-7-11-26(20-23)34-3)32-18-16-31(17-19-32)25-9-5-4-6-10-25/h4-15,20,27H,16-19,21H2,1-3H3,(H,29,33)/t27-/m1/s1
InChIKeyHSPUYELYGYRPIH-HHHXNRCGSA-N
XLogP4.05
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.05
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-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide
CID 27420457
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 43956827
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide
CID 27652339
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27420367
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
4-(dimethylamino)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005778
3-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 2997566
ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 7497445
N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 43996755
3-methoxy-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35133193
N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-N-propyloxamide
CID 18583716

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide (CID 27420452) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide?
The InChIKey is HSPUYELYGYRPIH-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-30(2)24-14-12-22(13-15-24)27(21-29-28(33)23-8-7-11-26(20-23)34-3)32-18-16-31(17-19-32)25-9-5-4-6-10-25/h4-15,20,27H,16-19,21H2,1-3H3,(H,29,33)/t27-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide has a molecular weight of 458.61 g/mol, XLogP of 4.05, 8 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]-3-methoxybenzamide is sourced from PubChem (CID 27420452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).