cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate

C17H19N3O4 — CID 15723785

IUPACcyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate
SMILESO=C(Nc1nc2ccc(C(=O)OCC3CC3)cc2[nH]1)OCC1CC1
InChIInChI=1S/C17H19N3O4/c21-15(23-8-10-1-2-10)12-5-6-13-14(7-12)19-16(18-13)20-17(22)24-9-11-3-4-11/h5-7,10-11H,1-4,8-9H2,(H2,18,19,20,22)
InChIKeyNDLULQDMHMUYJS-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.09
Rot. Bonds6

About cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate

cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate (PubChem CID 15723785) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate
PubChem CID15723785
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namecyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate
SMILESO=C(Nc1nc2ccc(C(=O)OCC3CC3)cc2[nH]1)OCC1CC1
InChIInChI=1S/C17H19N3O4/c21-15(23-8-10-1-2-10)12-5-6-13-14(7-12)19-16(18-13)20-17(22)24-9-11-3-4-11/h5-7,10-11H,1-4,8-9H2,(H2,18,19,20,22)
InChIKeyNDLULQDMHMUYJS-UHFFFAOYSA-N
XLogP3.09
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The IUPAC name of cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate (CID 15723785) is cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate is O=C(Nc1nc2ccc(C(=O)OCC3CC3)cc2[nH]1)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The InChIKey is NDLULQDMHMUYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-15(23-8-10-1-2-10)12-5-6-13-14(7-12)19-16(18-13)20-17(22)24-9-11-3-4-11/h5-7,10-11H,1-4,8-9H2,(H2,18,19,20,22).
What are the key properties of cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-(cyclopropylmethoxycarbonylamino)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 15723785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).