[[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate

C27H34N6O4 — CID 122198645

IUPAC[[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate
SMILESCC(=O)NCCNC(C)(C)c1ccc(C(=O)NOC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C27H34N6O4/c1-17(34)29-12-13-31-27(4,5)19-6-7-21(22(14-19)18-8-10-26(2,3)11-9-18)24(35)33-37-25(36)23-30-16-20(15-28)32-23/h6-8,14,16,31H,9-13H2,1-5H3,(H,29,34)(H,30,32)(H,33,35)
InChIKeyILTUXYHWXYAZSU-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.34
Rot. Bonds8

About [[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate

[[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate (PubChem CID 122198645) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is [[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate.

Molecular Properties

Compound Name[[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate
PubChem CID122198645
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Name[[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate
SMILESCC(=O)NCCNC(C)(C)c1ccc(C(=O)NOC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C27H34N6O4/c1-17(34)29-12-13-31-27(4,5)19-6-7-21(22(14-19)18-8-10-26(2,3)11-9-18)24(35)33-37-25(36)23-30-16-20(15-28)32-23/h6-8,14,16,31H,9-13H2,1-5H3,(H,29,34)(H,30,32)(H,33,35)
InChIKeyILTUXYHWXYAZSU-UHFFFAOYSA-N
XLogP3.34
TPSA149.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
CID 71449607
5-cyano-N-[4-(dimethylcarbamoyl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 24758273
4-Cyano-1H-imidazole-2-carboxylic acid [4-carbamoyl-2-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-amide
CID 24759508
3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-5,6-dihydrobenzo[d][2]benzazepin-7-one
CID 46889210
3-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]-6-methyl-5H-benzo[d][2]benzazepin-7-one
CID 46889232
(S)-2-(4-{[(1H-Imidazol-4-ylmethyl)-amino]-methyl}-2-naphthalen-1-yl-benzoylamino)-4-methyl-pentanoic acid methyl ester
CID 10696230
5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 58994327
2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-N,N-dimethyl-1H-imidazole-5-carboxamide
CID 68288749
N-(1H-imidazol-5-ylmethyl)-2-(2-methoxyethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxamide
CID 71716562
2-Cyano-N-[1-(4-methyl-1H-imidazol-2-YL)ethyl]benzamide
CID 91831456
N-{4-[1-(3H-Imidazole-4-carbonyl)-1,2,3,6-tetrahydro-pyridin-4-yl]-3-trifluoromethyl-benzoyl}-guanidine
CID 58269722
N-(diaminomethylidene)-4-[1-(5-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 67152706

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate?
The IUPAC name of [[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate (CID 122198645) is [[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate.
What is the SMILES notation for [[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate?
The canonical SMILES for [[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate is CC(=O)NCCNC(C)(C)c1ccc(C(=O)NOC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.
What is the InChIKey of [[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate?
The InChIKey is ILTUXYHWXYAZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-17(34)29-12-13-31-27(4,5)19-6-7-21(22(14-19)18-8-10-26(2,3)11-9-18)24(35)33-37-25(36)23-30-16-20(15-28)32-23/h6-8,14,16,31H,9-13H2,1-5H3,(H,29,34)(H,30,32)(H,33,35).
What are the key properties of [[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate?
[[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzoyl]amino] 5-cyano-1H-imidazole-2-carboxylate is sourced from PubChem (CID 122198645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).