1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride

C28H32Cl2N6O3 — CID 44535174

IUPAC1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride
SMILESCN(C)CCOc1ccc(NC(=O)NC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1.Cl
InChIInChI=1S/C28H31ClN6O3.ClH/c1-28(2,34-27(37)31-20-6-8-21(9-7-20)38-16-15-35(3)4)26-32-24(18-11-13-30-14-12-18)25(33-26)19-5-10-22(29)23(36)17-19;/h5-14,17,36H,15-16H2,1-4H3,(H,32,33)(H2,31,34,37);1H
InChIKeyUKCCPZSHDAZLGB-UHFFFAOYSA-N
MW571.51 g/mol
LogP5.92
Rot. Bonds9

About 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride

1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride (PubChem CID 44535174) has the molecular formula C28H32Cl2N6O3 and a molecular weight of 571.51 g/mol. Its IUPAC name is 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride
PubChem CID44535174
Molecular FormulaC28H32Cl2N6O3
Molecular Weight571.51 g/mol
Exact Mass570.19
IUPAC Name1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride
SMILESCN(C)CCOc1ccc(NC(=O)NC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1.Cl
InChIInChI=1S/C28H31ClN6O3.ClH/c1-28(2,34-27(37)31-20-6-8-21(9-7-20)38-16-15-35(3)4)26-32-24(18-11-13-30-14-12-18)25(33-26)19-5-10-22(29)23(36)17-19;/h5-14,17,36H,15-16H2,1-4H3,(H,32,33)(H2,31,34,37);1H
InChIKeyUKCCPZSHDAZLGB-UHFFFAOYSA-N
XLogP5.92
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride?
The IUPAC name of 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride (CID 44535174) is 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride?
The canonical SMILES for 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride is CN(C)CCOc1ccc(NC(=O)NC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1.Cl.
What is the InChIKey of 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride?
The InChIKey is UKCCPZSHDAZLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O3.ClH/c1-28(2,34-27(37)31-20-6-8-21(9-7-20)38-16-15-35(3)4)26-32-24(18-11-13-30-14-12-18)25(33-26)19-5-10-22(29)23(36)17-19;/h5-14,17,36H,15-16H2,1-4H3,(H,32,33)(H2,31,34,37);1H.
What are the key properties of 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride?
1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride has a molecular weight of 571.51 g/mol, XLogP of 5.92, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea;hydrochloride is sourced from PubChem (CID 44535174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).