1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea

C20H17N5O2 — CID 60527648

IUPAC1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea
SMILESN#CC(C(=O)c1cccc(NC(=O)NC2CC2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H17N5O2/c21-11-15(19-24-16-6-1-2-7-17(16)25-19)18(26)12-4-3-5-14(10-12)23-20(27)22-13-8-9-13/h1-7,10,13,15H,8-9H2,(H,24,25)(H2,22,23,27)
InChIKeyHEGHGGSEGRCJOM-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.34
Rot. Bonds5

About 1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea

1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea (PubChem CID 60527648) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea
PubChem CID60527648
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea
SMILESN#CC(C(=O)c1cccc(NC(=O)NC2CC2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H17N5O2/c21-11-15(19-24-16-6-1-2-7-17(16)25-19)18(26)12-4-3-5-14(10-12)23-20(27)22-13-8-9-13/h1-7,10,13,15H,8-9H2,(H,24,25)(H2,22,23,27)
InChIKeyHEGHGGSEGRCJOM-UHFFFAOYSA-N
XLogP3.34
TPSA110.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea?
The IUPAC name of 1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea (CID 60527648) is 1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea is N#CC(C(=O)c1cccc(NC(=O)NC2CC2)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea?
The InChIKey is HEGHGGSEGRCJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c21-11-15(19-24-16-6-1-2-7-17(16)25-19)18(26)12-4-3-5-14(10-12)23-20(27)22-13-8-9-13/h1-7,10,13,15H,8-9H2,(H,24,25)(H2,22,23,27).
What are the key properties of 1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea?
1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea has a molecular weight of 359.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoacetyl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 60527648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).