1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea

C19H20ClN5O3 — CID 53475915

IUPAC1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
SMILESO=C(NCc1ccc(Cl)cc1N1CCC(O)C1)Nc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C19H20ClN5O3/c20-12-5-4-11(16(8-12)25-7-6-13(26)10-25)9-21-18(27)22-14-2-1-3-15-17(14)24-19(28)23-15/h1-5,8,13,26H,6-7,9-10H2,(H2,21,22,27)(H2,23,24,28)
InChIKeyKCESWUHPHJMESS-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.40
Rot. Bonds4

About 1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea

1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea (PubChem CID 53475915) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
PubChem CID53475915
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea
SMILESO=C(NCc1ccc(Cl)cc1N1CCC(O)C1)Nc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C19H20ClN5O3/c20-12-5-4-11(16(8-12)25-7-6-13(26)10-25)9-21-18(27)22-14-2-1-3-15-17(14)24-19(28)23-15/h1-5,8,13,26H,6-7,9-10H2,(H2,21,22,27)(H2,23,24,28)
InChIKeyKCESWUHPHJMESS-UHFFFAOYSA-N
XLogP2.40
TPSA113.25 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
The IUPAC name of 1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea (CID 53475915) is 1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea.
What is the SMILES notation for 1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
The canonical SMILES for 1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea is O=C(NCc1ccc(Cl)cc1N1CCC(O)C1)Nc1cccc2[nH]c(=O)[nH]c12.
What is the InChIKey of 1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
The InChIKey is KCESWUHPHJMESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c20-12-5-4-11(16(8-12)25-7-6-13(26)10-25)9-21-18(27)22-14-2-1-3-15-17(14)24-19(28)23-15/h1-5,8,13,26H,6-7,9-10H2,(H2,21,22,27)(H2,23,24,28).
What are the key properties of 1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea?
1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea has a molecular weight of 401.85 g/mol, XLogP of 2.40, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea is sourced from PubChem (CID 53475915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).