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

C23H32N4O2 — CID 7497445

IUPACethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
SMILESCCOC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H32N4O2/c1-4-29-23(28)24-18-22(19-10-12-20(13-11-19)25(2)3)27-16-14-26(15-17-27)21-8-6-5-7-9-21/h5-13,22H,4,14-18H2,1-3H3,(H,24,28)/t22-/m1/s1
InChIKeyOGSACTKSDVQEMO-JOCHJYFZSA-N
MW396.54 g/mol
LogP3.36
Rot. Bonds7

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

ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate (PubChem CID 7497445) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
PubChem CID7497445
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Nameethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
SMILESCCOC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H32N4O2/c1-4-29-23(28)24-18-22(19-10-12-20(13-11-19)25(2)3)27-16-14-26(15-17-27)21-8-6-5-7-9-21/h5-13,22H,4,14-18H2,1-3H3,(H,24,28)/t22-/m1/s1
InChIKeyOGSACTKSDVQEMO-JOCHJYFZSA-N
XLogP3.36
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.36
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'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-N-propyloxamide
CID 18583716
ethyl N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]carbamate
CID 43956135
N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 43996755
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]pentanamide
CID 7497385
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide
CID 27652339
benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 43957003
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]cyclopropanecarboxamide
CID 7497387
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(2-methylphenoxy)acetamide
CID 43956882
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
CID 43956875
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 18564941
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 30509392
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 30509361

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The IUPAC name of ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate (CID 7497445) is ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The canonical SMILES for ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate is CCOC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The InChIKey is OGSACTKSDVQEMO-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-4-29-23(28)24-18-22(19-10-12-20(13-11-19)25(2)3)27-16-14-26(15-17-27)21-8-6-5-7-9-21/h5-13,22H,4,14-18H2,1-3H3,(H,24,28)/t22-/m1/s1.
What are the key properties of ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 396.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 7497445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).