(1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide

C20H17N7O2 — CID 6860969

IUPAC(1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide
SMILESCc1cccc(NC(=O)c2[nH]cnc2N/N=C(/C#N)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C20H17N7O2/c1-13-6-5-9-15(10-13)25-20(29)17-18(23-12-22-17)27-26-16(11-21)19(28)24-14-7-3-2-4-8-14/h2-10,12,27H,1H3,(H,22,23)(H,24,28)(H,25,29)/b26-16-
InChIKeyXGKCYHGBECRAJD-QQXSKIMKSA-N
MW387.40 g/mol
LogP2.90
Rot. Bonds6

About (1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide

(1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide (PubChem CID 6860969) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is (1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide
PubChem CID6860969
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name(1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide
SMILESCc1cccc(NC(=O)c2[nH]cnc2N/N=C(/C#N)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C20H17N7O2/c1-13-6-5-9-15(10-13)25-20(29)17-18(23-12-22-17)27-26-16(11-21)19(28)24-14-7-3-2-4-8-14/h2-10,12,27H,1H3,(H,22,23)(H,24,28)(H,25,29)/b26-16-
InChIKeyXGKCYHGBECRAJD-QQXSKIMKSA-N
XLogP2.90
TPSA135.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]amino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 6364015
5-N-(4-bromophenyl)-4-N-(3-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 4736447
6-N-(3-methylphenyl)-2-N-phenylpyridine-2,6-dicarboxamide
CID 109099953
ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-1H-imidazole-5-carboxylate
CID 15361523
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 71711932
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
CID 4597712
benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
CID 73319763
N-(3-methylphenyl)-2-oxo-2-phenylacetamide
CID 82117205
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
N-(3-methylphenyl)-2-phenylpyrimidine-5-carboxamide
CID 3634035
N-(3-methylphenyl)-4,6-diphenylpyrimidine-2-carboxamide
CID 3456434

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide (CID 6860969) is (1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide is Cc1cccc(NC(=O)c2[nH]cnc2N/N=C(/C#N)C(=O)Nc2ccccc2)c1.
What is the InChIKey of (1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide?
The InChIKey is XGKCYHGBECRAJD-QQXSKIMKSA-N. The full InChI is InChI=1S/C20H17N7O2/c1-13-6-5-9-15(10-13)25-20(29)17-18(23-12-22-17)27-26-16(11-21)19(28)24-14-7-3-2-4-8-14/h2-10,12,27H,1H3,(H,22,23)(H,24,28)(H,25,29)/b26-16-.
What are the key properties of (1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide?
(1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide has a molecular weight of 387.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 6860969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).