N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide

C25H35N5O2 — CID 30642863

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C25H35N5O2/c1-5-19-6-10-21(11-7-19)27-25(32)24(31)26-18-23(30-16-14-29(4)15-17-30)20-8-12-22(13-9-20)28(2)3/h6-13,23H,5,14-18H2,1-4H3,(H,26,31)(H,27,32)/t23-/m1/s1
InChIKeyAYWDENMYRVZQHL-HSZRJFAPSA-N
MW437.59 g/mol
LogP2.36
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide (PubChem CID 30642863) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide
PubChem CID30642863
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C25H35N5O2/c1-5-19-6-10-21(11-7-19)27-25(32)24(31)26-18-23(30-16-14-29(4)15-17-30)20-8-12-22(13-9-20)28(2)3/h6-13,23H,5,14-18H2,1-4H3,(H,26,31)(H,27,32)/t23-/m1/s1
InChIKeyAYWDENMYRVZQHL-HSZRJFAPSA-N
XLogP2.36
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.36
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-methylpiperazin-1-yl)ethyl]-N'-phenyloxamide
CID 43996738
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide
CID 18583705
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30642833
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-propan-2-yloxamide
CID 18583688
N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7645376
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-ethoxyphenyl)oxamide
CID 18583616
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 18583594
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7192257
N'-cyclopentyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7645074
N'-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 18583635
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide
CID 43996750

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide (CID 30642863) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide is CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide?
The InChIKey is AYWDENMYRVZQHL-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-5-19-6-10-21(11-7-19)27-25(32)24(31)26-18-23(30-16-14-29(4)15-17-30)20-8-12-22(13-9-20)28(2)3/h6-13,23H,5,14-18H2,1-4H3,(H,26,31)(H,27,32)/t23-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide has a molecular weight of 437.59 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 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-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide is sourced from PubChem (CID 30642863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).