N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C30H40N4O — CID 58993727

IUPACN-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3CCC(N(CC)CC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C30H40N4O/c1-6-24-20-31-28(32-24)29(35)33-27-14-11-23(19-26(27)22-15-17-30(4,5)18-16-22)21-9-12-25(13-10-21)34(7-2)8-3/h1,11,14-15,19-21,25H,7-10,12-13,16-18H2,2-5H3,(H,31,32)(H,33,35)
InChIKeyJOXKAOPNCMQJQG-UHFFFAOYSA-N
MW472.68 g/mol
LogP6.60
Rot. Bonds7

About N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58993727) has the molecular formula C30H40N4O and a molecular weight of 472.68 g/mol. Its IUPAC name is N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID58993727
Molecular FormulaC30H40N4O
Molecular Weight472.68 g/mol
Exact Mass472.32
IUPAC NameN-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3CCC(N(CC)CC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C30H40N4O/c1-6-24-20-31-28(32-24)29(35)33-27-14-11-23(19-26(27)22-15-17-30(4,5)18-16-22)21-9-12-25(13-10-21)34(7-2)8-3/h1,11,14-15,19-21,25H,7-10,12-13,16-18H2,2-5H3,(H,31,32)(H,33,35)
InChIKeyJOXKAOPNCMQJQG-UHFFFAOYSA-N
XLogP6.60
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58993727) is N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3CCC(N(CC)CC)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is JOXKAOPNCMQJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O/c1-6-24-20-31-28(32-24)29(35)33-27-14-11-23(19-26(27)22-15-17-30(4,5)18-16-22)21-9-12-25(13-10-21)34(7-2)8-3/h1,11,14-15,19-21,25H,7-10,12-13,16-18H2,2-5H3,(H,31,32)(H,33,35).
What are the key properties of N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 472.68 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(diethylamino)cyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58993727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).