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

C25H39N5O2 — CID 18583681

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)NCCC2=CCCCC2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C25H39N5O2/c1-28(2)22-11-9-21(10-12-22)23(30-17-15-29(3)16-18-30)19-27-25(32)24(31)26-14-13-20-7-5-4-6-8-20/h7,9-12,23H,4-6,8,13-19H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyRMJADDRMHIIEFV-UHFFFAOYSA-N
MW441.62 g/mol
LogP2.16
Rot. Bonds8

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

N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 18583681) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID18583681
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)NCCC2=CCCCC2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C25H39N5O2/c1-28(2)22-11-9-21(10-12-22)23(30-17-15-29(3)16-18-30)19-27-25(32)24(31)26-14-13-20-7-5-4-6-8-20/h7,9-12,23H,4-6,8,13-19H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyRMJADDRMHIIEFV-UHFFFAOYSA-N
XLogP2.16
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631838
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631368
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-propan-2-yloxamide
CID 18583688
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-methylpropanamide
CID 7497230
N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide
CID 16891997
N'-cyclopentyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7645074
N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 16932558
N'-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(2-phenylethyl)oxamide
CID 18583589
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-phenyloxamide
CID 43996738
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide
CID 30642863
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-phenylpropyl)oxamide
CID 7639481

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 18583681) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide is CN1CCN(C(CNC(=O)C(=O)NCCC2=CCCCC2)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is RMJADDRMHIIEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-28(2)22-11-9-21(10-12-22)23(30-17-15-29(3)16-18-30)19-27-25(32)24(31)26-14-13-20-7-5-4-6-8-20/h7,9-12,23H,4-6,8,13-19H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 441.62 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 18583681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).