ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate

C13H18ClN3O4 — CID 136560822

IUPACethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)C(C)OCC2CC2)[nH]c1Cl
InChIInChI=1S/C13H18ClN3O4/c1-3-20-12(19)9-10(14)16-13(15-9)17-11(18)7(2)21-6-8-4-5-8/h7-8H,3-6H2,1-2H3,(H2,15,16,17,18)
InChIKeyWZLDJSYATCECLE-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.99
Rot. Bonds7

About ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate

ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate (PubChem CID 136560822) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate
PubChem CID136560822
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Nameethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)C(C)OCC2CC2)[nH]c1Cl
InChIInChI=1S/C13H18ClN3O4/c1-3-20-12(19)9-10(14)16-13(15-9)17-11(18)7(2)21-6-8-4-5-8/h7-8H,3-6H2,1-2H3,(H2,15,16,17,18)
InChIKeyWZLDJSYATCECLE-UHFFFAOYSA-N
XLogP1.99
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate (CID 136560822) is ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(NC(=O)C(C)OCC2CC2)[nH]c1Cl.
What is the InChIKey of ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate?
The InChIKey is WZLDJSYATCECLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-3-20-12(19)9-10(14)16-13(15-9)17-11(18)7(2)21-6-8-4-5-8/h7-8H,3-6H2,1-2H3,(H2,15,16,17,18).
What are the key properties of ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate?
ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate has a molecular weight of 315.76 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-[2-(cyclopropylmethoxy)propanoylamino]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 136560822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).