N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide

C21H31N3O2 — CID 16891997

IUPACN'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide
SMILESCN(C)c1ccc(CCCNC(=O)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H31N3O2/c1-24(2)19-12-10-18(11-13-19)9-6-15-22-20(25)21(26)23-16-14-17-7-4-3-5-8-17/h7,10-13H,3-6,8-9,14-16H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyABUQGJSSIPPAET-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.81
Rot. Bonds8

About N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide

N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide (PubChem CID 16891997) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide.

Molecular Properties

Compound NameN'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide
PubChem CID16891997
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide
SMILESCN(C)c1ccc(CCCNC(=O)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H31N3O2/c1-24(2)19-12-10-18(11-13-19)9-6-15-22-20(25)21(26)23-16-14-17-7-4-3-5-8-17/h7,10-13H,3-6,8-9,14-16H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyABUQGJSSIPPAET-UHFFFAOYSA-N
XLogP2.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18583681
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(dimethylamino)phenyl]oxamide
CID 86995621
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
N-[3-[4-(dimethylamino)phenyl]propyl]-N'-prop-2-enyloxamide
CID 16891976
N'-cyclopropyl-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide
CID 16892026
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide
CID 108972632
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylamino)-N-methylsulfonylanilino]acetamide
CID 113156112
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2289204
N'-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2914644
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide
CID 109052475
N-[3-[4-(dimethylamino)phenyl]propyl]-N'-phenyloxamide
CID 16892017

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide?
The IUPAC name of N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide (CID 16891997) is N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide.
What is the SMILES notation for N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide?
The canonical SMILES for N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide is CN(C)c1ccc(CCCNC(=O)C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide?
The InChIKey is ABUQGJSSIPPAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-24(2)19-12-10-18(11-13-19)9-6-15-22-20(25)21(26)23-16-14-17-7-4-3-5-8-17/h7,10-13H,3-6,8-9,14-16H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide?
N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide has a molecular weight of 357.50 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide is sourced from PubChem (CID 16891997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).