1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea

C17H20ClN3O4 — CID 156854692

IUPAC1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea
SMILESCOc1cc(NCCO)cc(NC(=O)Nc2cc(Cl)ccc2CO)c1
InChIInChI=1S/C17H20ClN3O4/c1-25-15-8-13(19-4-5-22)7-14(9-15)20-17(24)21-16-6-12(18)3-2-11(16)10-23/h2-3,6-9,19,22-23H,4-5,10H2,1H3,(H2,20,21,24)
InChIKeyCTYDMFRHWFYIEN-UHFFFAOYSA-N
MW365.82 g/mol
LogP2.89
Rot. Bonds7

About 1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea

1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea (PubChem CID 156854692) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is 1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea.

Molecular Properties

Compound Name1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea
PubChem CID156854692
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Name1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea
SMILESCOc1cc(NCCO)cc(NC(=O)Nc2cc(Cl)ccc2CO)c1
InChIInChI=1S/C17H20ClN3O4/c1-25-15-8-13(19-4-5-22)7-14(9-15)20-17(24)21-16-6-12(18)3-2-11(16)10-23/h2-3,6-9,19,22-23H,4-5,10H2,1H3,(H2,20,21,24)
InChIKeyCTYDMFRHWFYIEN-UHFFFAOYSA-N
XLogP2.89
TPSA102.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea
CID 156854477
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea
CID 156854563
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-(3-chlorophenyl)urea
CID 156854371
1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-(3-fluoro-5-methoxyphenyl)urea
CID 156854733
1-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 5080990
1-(3-chloro-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175721828
1-(3,5-dichlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869520
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
1-(3-chloro-5-fluorophenyl)-3-(3-fluoro-5-methoxyphenyl)urea
CID 172732018
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747604
1-(3-bromo-5-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethyl)phenyl]urea
CID 166747587
1-[3-bromo-4-[ethyl(hydroxy)amino]phenyl]-3-[5-chloro-2-(hydroxymethyl)phenyl]urea
CID 166747530

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea?
The IUPAC name of 1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea (CID 156854692) is 1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea.
What is the SMILES notation for 1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea?
The canonical SMILES for 1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea is COc1cc(NCCO)cc(NC(=O)Nc2cc(Cl)ccc2CO)c1.
What is the InChIKey of 1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea?
The InChIKey is CTYDMFRHWFYIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-25-15-8-13(19-4-5-22)7-14(9-15)20-17(24)21-16-6-12(18)3-2-11(16)10-23/h2-3,6-9,19,22-23H,4-5,10H2,1H3,(H2,20,21,24).
What are the key properties of 1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea?
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea has a molecular weight of 365.82 g/mol, XLogP of 2.89, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea is sourced from PubChem (CID 156854692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).