N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide

C22H29ClN4O2 — CID 7639197

IUPACN-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)NCCc2ccc(Cl)cc2)N(C)C)cc1
InChIInChI=1S/C22H29ClN4O2/c1-26(2)19-11-7-17(8-12-19)20(27(3)4)15-25-22(29)21(28)24-14-13-16-5-9-18(23)10-6-16/h5-12,20H,13-15H2,1-4H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyHEFMMRLXOBEZQD-FQEVSTJZSA-N
MW416.95 g/mol
LogP2.48
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide

N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide (PubChem CID 7639197) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
PubChem CID7639197
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)NCCc2ccc(Cl)cc2)N(C)C)cc1
InChIInChI=1S/C22H29ClN4O2/c1-26(2)19-11-7-17(8-12-19)20(27(3)4)15-25-22(29)21(28)24-14-13-16-5-9-18(23)10-6-16/h5-12,20H,13-15H2,1-4H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyHEFMMRLXOBEZQD-FQEVSTJZSA-N
XLogP2.48
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 7639205
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 43996628
N-[2-(4-chlorophenyl)ethyl]-N'-[4-(dimethylamino)phenyl]oxamide
CID 7585522
N-benzyl-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 7639141
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639202
N'-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide
CID 7639168
N'-(2,2-diethoxyethyl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 7639297
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(2-fluorophenyl)oxamide
CID 7639329
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639277
N-[2-(4-chlorophenyl)ethyl]-N'-[4-(dimethylamino)phenyl]propanediamide
CID 108949854
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111986619
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]propanamide
CID 7496001

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide (CID 7639197) is N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide is CN(C)c1ccc([C@H](CNC(=O)C(=O)NCCc2ccc(Cl)cc2)N(C)C)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The InChIKey is HEFMMRLXOBEZQD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-26(2)19-11-7-17(8-12-19)20(27(3)4)15-25-22(29)21(28)24-14-13-16-5-9-18(23)10-6-16/h5-12,20H,13-15H2,1-4H3,(H,24,28)(H,25,29)/t20-/m0/s1.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide has a molecular weight of 416.95 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide is sourced from PubChem (CID 7639197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).