N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C26H28N6O — CID 58994448

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(CCNc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H28N6O/c1-26(2)12-9-19(10-13-26)20-16-18(11-15-29-22-6-4-5-14-28-22)7-8-21(20)31-25(33)24-30-17-23(27-3)32-24/h4-9,14,16-17H,10-13,15H2,1-2H3,(H,28,29)(H,30,32)(H,31,33)
InChIKeyHKMDLIFCNBFUOU-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.86
Rot. Bonds7

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 58994448) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
PubChem CID58994448
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(CCNc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H28N6O/c1-26(2)12-9-19(10-13-26)20-16-18(11-15-29-22-6-4-5-14-28-22)7-8-21(20)31-25(33)24-30-17-23(27-3)32-24/h4-9,14,16-17H,10-13,15H2,1-2H3,(H,28,29)(H,30,32)(H,31,33)
InChIKeyHKMDLIFCNBFUOU-UHFFFAOYSA-N
XLogP5.86
TPSA87.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
CID 58993765
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1H-imidazole-2-carboxamide;hydrochloride
CID 24875221
5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 58994327
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
CID 58995058
N-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)pentan-3-yl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
CID 58994347
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid
CID 58993774
S-[1-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]ethenyl] ethanethioate
CID 89329861
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24875223
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 24759398
sodium 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]propan-2-yl]piperazin-1-yl]acetate
CID 58994423
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane
CID 143568127
N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 58993755

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 58994448) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2ccc(CCNc3ccccn3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The InChIKey is HKMDLIFCNBFUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-26(2)12-9-19(10-13-26)20-16-18(11-15-29-22-6-4-5-14-28-22)7-8-21(20)31-25(33)24-30-17-23(27-3)32-24/h4-9,14,16-17H,10-13,15H2,1-2H3,(H,28,29)(H,30,32)(H,31,33).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).