5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide

C25H32N6O2 — CID 58994327

IUPAC5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCN(C)CCNC(=O)Cc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C25H32N6O2/c1-25(2)9-7-18(8-10-25)20-13-17(14-22(32)27-11-12-31(3)4)5-6-21(20)30-24(33)23-28-16-19(15-26)29-23/h5-7,13,16H,8-12,14H2,1-4H3,(H,27,32)(H,28,29)(H,30,33)
InChIKeyNCUNWLGFCOSPBZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.35
Rot. Bonds8

About 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994327) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994327
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCN(C)CCNC(=O)Cc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C25H32N6O2/c1-25(2)9-7-18(8-10-25)20-13-17(14-22(32)27-11-12-31(3)4)5-6-21(20)30-24(33)23-28-16-19(15-26)29-23/h5-7,13,16H,8-12,14H2,1-4H3,(H,27,32)(H,28,29)(H,30,33)
InChIKeyNCUNWLGFCOSPBZ-UHFFFAOYSA-N
XLogP3.35
TPSA113.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (CID 58994327) is 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is CN(C)CCNC(=O)Cc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.
What is the InChIKey of 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is NCUNWLGFCOSPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-25(2)9-7-18(8-10-25)20-13-17(14-22(32)27-11-12-31(3)4)5-6-21(20)30-24(33)23-28-16-19(15-26)29-23/h5-7,13,16H,8-12,14H2,1-4H3,(H,27,32)(H,28,29)(H,30,33).
What are the key properties of 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).