N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide

C29H35N5O2 — CID 43996755

IUPACN-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
SMILESCN(C)c1ccc(C(CNC(=O)C(=O)NCc2ccccc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C29H35N5O2/c1-32(2)25-15-13-24(14-16-25)27(34-19-17-33(18-20-34)26-11-7-4-8-12-26)22-31-29(36)28(35)30-21-23-9-5-3-6-10-23/h3-16,27H,17-22H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyDIJNXPRDAJJQON-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.05
Rot. Bonds8

About N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide

N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide (PubChem CID 43996755) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
PubChem CID43996755
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC NameN-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
SMILESCN(C)c1ccc(C(CNC(=O)C(=O)NCc2ccccc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C29H35N5O2/c1-32(2)25-15-13-24(14-16-25)27(34-19-17-33(18-20-34)26-11-7-4-8-12-26)22-31-29(36)28(35)30-21-23-9-5-3-6-10-23/h3-16,27H,17-22H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyDIJNXPRDAJJQON-UHFFFAOYSA-N
XLogP3.05
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.05
H-Bond Donors ≤ 52
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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 43996766
N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-N-propyloxamide
CID 18583716
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]cyclopropanecarboxamide
CID 7497387
ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 7497445
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]pentanamide
CID 7497385
N'-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(2-phenylethyl)oxamide
CID 18583589
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
CID 43956875
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 7644864
N'-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 18583629
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-phenylethyl)oxamide
CID 7645008
benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 43957003
N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 30774053

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide (CID 43996755) is N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide is CN(C)c1ccc(C(CNC(=O)C(=O)NCc2ccccc2)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is DIJNXPRDAJJQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-32(2)25-15-13-24(14-16-25)27(34-19-17-33(18-20-34)26-11-7-4-8-12-26)22-31-29(36)28(35)30-21-23-9-5-3-6-10-23/h3-16,27H,17-22H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide?
N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 485.63 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 43996755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).