N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C28H32N4O3 — CID 27420367

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N4O3/c1-30(2)23-11-8-21(9-12-23)25(32-16-14-31(15-17-32)24-6-4-3-5-7-24)19-29-28(33)22-10-13-26-27(18-22)35-20-34-26/h3-13,18,25H,14-17,19-20H2,1-2H3,(H,29,33)/t25-/m1/s1
InChIKeyBJZKDNHTHKWDLK-RUZDIDTESA-N
MW472.59 g/mol
LogP3.77
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 27420367) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID27420367
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N4O3/c1-30(2)23-11-8-21(9-12-23)25(32-16-14-31(15-17-32)24-6-4-3-5-7-24)19-29-28(33)22-10-13-26-27(18-22)35-20-34-26/h3-13,18,25H,14-17,19-20H2,1-2H3,(H,29,33)/t25-/m1/s1
InChIKeyBJZKDNHTHKWDLK-RUZDIDTESA-N
XLogP3.77
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.77
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-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27564173
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7496489
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-methylbenzamide
CID 27504949
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
CID 27564165
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-(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-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 43956934
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-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7285809

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 27420367) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide is CN(C)c1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BJZKDNHTHKWDLK-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N4O3/c1-30(2)23-11-8-21(9-12-23)25(32-16-14-31(15-17-32)24-6-4-3-5-7-24)19-29-28(33)22-10-13-26-27(18-22)35-20-34-26/h3-13,18,25H,14-17,19-20H2,1-2H3,(H,29,33)/t25-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 27420367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).