1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

C27H26N6O3 — CID 11420277

IUPAC1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(OCc4ccccc4)c3)cc2[nH]1
InChIInChI=1S/C27H26N6O3/c1-3-28-27(34)32-26-30-21-14-20(15-22(25(21)31-26)33-13-7-12-29-33)19-10-11-23(35-2)24(16-19)36-17-18-8-5-4-6-9-18/h4-16H,3,17H2,1-2H3,(H3,28,30,31,32,34)
InChIKeyJOAWRACZMOVKDY-UHFFFAOYSA-N
MW482.54 g/mol
LogP5.14
Rot. Bonds8

About 1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 11420277) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
PubChem CID11420277
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(OCc4ccccc4)c3)cc2[nH]1
InChIInChI=1S/C27H26N6O3/c1-3-28-27(34)32-26-30-21-14-20(15-22(25(21)31-26)33-13-7-12-29-33)19-10-11-23(35-2)24(16-19)36-17-18-8-5-4-6-9-18/h4-16H,3,17H2,1-2H3,(H3,28,30,31,32,34)
InChIKeyJOAWRACZMOVKDY-UHFFFAOYSA-N
XLogP5.14
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 11420277) is 1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(OCc4ccccc4)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is JOAWRACZMOVKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-3-28-27(34)32-26-30-21-14-20(15-22(25(21)31-26)33-13-7-12-29-33)19-10-11-23(35-2)24(16-19)36-17-18-8-5-4-6-9-18/h4-16H,3,17H2,1-2H3,(H3,28,30,31,32,34).
What are the key properties of 1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 482.54 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11420277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).