N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

C27H38N4O2 — CID 58993755

IUPACN-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C3(O)CCC(N(C)C)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C27H38N4O2/c1-18-17-28-24(29-18)25(32)30-23-7-6-20(27(33)14-10-21(11-15-27)31(4)5)16-22(23)19-8-12-26(2,3)13-9-19/h6-8,16-17,21,33H,9-15H2,1-5H3,(H,28,29)(H,30,32)
InChIKeyNFDRLDBLYAKMRW-UHFFFAOYSA-N
MW450.63 g/mol
LogP5.26
Rot. Bonds5

About N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 58993755) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID58993755
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC NameN-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C3(O)CCC(N(C)C)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C27H38N4O2/c1-18-17-28-24(29-18)25(32)30-23-7-6-20(27(33)14-10-21(11-15-27)31(4)5)16-22(23)19-8-12-26(2,3)13-9-19/h6-8,16-17,21,33H,9-15H2,1-5H3,(H,28,29)(H,30,32)
InChIKeyNFDRLDBLYAKMRW-UHFFFAOYSA-N
XLogP5.26
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 58993755) is N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C3(O)CCC(N(C)C)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is NFDRLDBLYAKMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-18-17-28-24(29-18)25(32)30-23-7-6-20(27(33)14-10-21(11-15-27)31(4)5)16-22(23)19-8-12-26(2,3)13-9-19/h6-8,16-17,21,33H,9-15H2,1-5H3,(H,28,29)(H,30,32).
What are the key properties of N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58993755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).