4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

C16H23ClN8O3 — CID 10409331

IUPAC4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)CCl)cn2C)cn1C
InChIInChI=1S/C16H23ClN8O3/c1-23(2)6-5-18-15(27)13-21-11(9-24(13)3)22-16(28)14-20-10(8-25(14)4)19-12(26)7-17/h8-9H,5-7H2,1-4H3,(H,18,27)(H,19,26)(H,22,28)
InChIKeyGNPKJTQEKURPJD-UHFFFAOYSA-N
MW410.87 g/mol
LogP-0.13
Rot. Bonds8

About 4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 10409331) has the molecular formula C16H23ClN8O3 and a molecular weight of 410.87 g/mol. Its IUPAC name is 4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID10409331
Molecular FormulaC16H23ClN8O3
Molecular Weight410.87 g/mol
Exact Mass410.16
IUPAC Name4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)CCl)cn2C)cn1C
InChIInChI=1S/C16H23ClN8O3/c1-23(2)6-5-18-15(27)13-21-11(9-24(13)3)22-16(28)14-20-10(8-25(14)4)19-12(26)7-17/h8-9H,5-7H2,1-4H3,(H,18,27)(H,19,26)(H,22,28)
InChIKeyGNPKJTQEKURPJD-UHFFFAOYSA-N
XLogP-0.13
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 10409331) is 4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is CN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)CCl)cn2C)cn1C.
What is the InChIKey of 4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is GNPKJTQEKURPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN8O3/c1-23(2)6-5-18-15(27)13-21-11(9-24(13)3)22-16(28)14-20-10(8-25(14)4)19-12(26)7-17/h8-9H,5-7H2,1-4H3,(H,18,27)(H,19,26)(H,22,28).
What are the key properties of 4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 410.87 g/mol, XLogP of -0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 10409331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).