4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide

C16H22Cl2N8O3 — CID 10072186

IUPAC4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)C(Cl)Cl)cn2C)cn1C
InChIInChI=1S/C16H22Cl2N8O3/c1-24(2)6-5-19-15(28)12-20-10(8-25(12)3)23-16(29)13-21-9(7-26(13)4)22-14(27)11(17)18/h7-8,11H,5-6H2,1-4H3,(H,19,28)(H,22,27)(H,23,29)
InChIKeyHNEWHSVPCZKJFZ-UHFFFAOYSA-N
MW445.31 g/mol
LogP0.44
Rot. Bonds8

About 4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide

4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide (PubChem CID 10072186) has the molecular formula C16H22Cl2N8O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is 4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide
PubChem CID10072186
Molecular FormulaC16H22Cl2N8O3
Molecular Weight445.31 g/mol
Exact Mass444.12
IUPAC Name4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)C(Cl)Cl)cn2C)cn1C
InChIInChI=1S/C16H22Cl2N8O3/c1-24(2)6-5-19-15(28)12-20-10(8-25(12)3)23-16(29)13-21-9(7-26(13)4)22-14(27)11(17)18/h7-8,11H,5-6H2,1-4H3,(H,19,28)(H,22,27)(H,23,29)
InChIKeyHNEWHSVPCZKJFZ-UHFFFAOYSA-N
XLogP0.44
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide
CID 10473815
Di-imidazole lexitropsin
CID 449424
N-(2-(((2-(Dimethylamino)ethyl)amino)carbonyl)-1-methyl-1H-imidazol-4-yl)-4-(((4-(formylamino)-1-methyl-1H-imidazol-2-yl)carbonyl)amino)-1-methyl-1H-imidazole-2-carboxamide
CID 1265
N-[2-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-imidazol-4-yl]-4-[(2-guanidinoacetyl)amino]-1-methyl-imidazole-2-carboxamide
CID 149712
4-[(2-bromoacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 10004140
4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 10409331
N-[2-carbamoyl-1-[2-(dimethylamino)ethyl]imidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide
CID 11725306
(2-{[4-({4-[(4-Formylamino-1-methyl-1h-imidazole-2-carbonyl)-amino]-1-methyl-1h-imidazole-2-carbonyl}-amino)-1-methyl-1h-imidazole-2-carbonyl]-amino}-ethyl)-dimethyl-ammonium
CID 1264
Diimidazole lexitropsin
CID 4630069
N-(3-((2-(((2-(Dimethylamino)ethyl)amino)carbonyl)-1-methyl-1H-imidazol-4-yl)amino)-3-oxopropyl)-4-(formylamino)-1-methyl-1H-imidazole-2-carboxamide
CID 3025887
2-(Dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium
CID 102212881
1-methyl-N-[2-[(1-methylimidazole-2-carbonyl)amino]ethyl]imidazole-2-carboxamide
CID 72001298

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide (CID 10072186) is 4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide is CN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)C(Cl)Cl)cn2C)cn1C.
What is the InChIKey of 4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide?
The InChIKey is HNEWHSVPCZKJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N8O3/c1-24(2)6-5-19-15(28)12-20-10(8-25(12)3)23-16(29)13-21-9(7-26(13)4)22-14(27)11(17)18/h7-8,11H,5-6H2,1-4H3,(H,19,28)(H,22,27)(H,23,29).
What are the key properties of 4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide?
4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide has a molecular weight of 445.31 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 10072186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).