1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide

C21H29N3O2 — CID 108972632

IUPAC1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCN(C)c1ccc(NC(=O)C2(C(=O)NCCC3=CCCCC3)CC2)cc1
InChIInChI=1S/C21H29N3O2/c1-24(2)18-10-8-17(9-11-18)23-20(26)21(13-14-21)19(25)22-15-12-16-6-4-3-5-7-16/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyXAOHDTANNMEDME-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.48
Rot. Bonds7

About 1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide

1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108972632) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID108972632
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCN(C)c1ccc(NC(=O)C2(C(=O)NCCC3=CCCCC3)CC2)cc1
InChIInChI=1S/C21H29N3O2/c1-24(2)18-10-8-17(9-11-18)23-20(26)21(13-14-21)19(25)22-15-12-16-6-4-3-5-7-16/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyXAOHDTANNMEDME-UHFFFAOYSA-N
XLogP3.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(diethylamino)phenyl]cyclopropane-1,1-dicarboxamide
CID 108972633
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108972624
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-(4-piperidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108972635
1-N'-[4-(dimethylamino)phenyl]-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977531
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide
CID 109052475
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108972578
1-N'-[4-(dimethylamino)phenyl]-1-N-(3-methylbutyl)cyclopropane-1,1-dicarboxamide
CID 108979700
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-propan-2-ylcyclopropane-1,1-dicarboxamide
CID 108970398
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108972660
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-(2,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108972581
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N',1-N'-diethylcyclopropane-1,1-dicarboxamide
CID 108972559
N'-[2-(cyclohexen-1-yl)ethyl]-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide
CID 16891997

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide (CID 108972632) is 1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide is CN(C)c1ccc(NC(=O)C2(C(=O)NCCC3=CCCCC3)CC2)cc1.
What is the InChIKey of 1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is XAOHDTANNMEDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-24(2)18-10-8-17(9-11-18)23-20(26)21(13-14-21)19(25)22-15-12-16-6-4-3-5-7-16/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide?
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 355.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108972632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).