1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea

C20H24Cl2N4O3 — CID 135238973

IUPAC1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(O)CO/N=C(\N)C(Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H24Cl2N4O3/c1-20(2,28)12-29-26-18(23)17(11-13-3-5-14(21)6-4-13)25-19(27)24-16-9-7-15(22)8-10-16/h3-10,17,28H,11-12H2,1-2H3,(H2,23,26)(H2,24,25,27)
InChIKeyRFTHPSILASOFGG-UHFFFAOYSA-N
MW439.34 g/mol
LogP3.79
Rot. Bonds8

About 1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea

1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea (PubChem CID 135238973) has the molecular formula C20H24Cl2N4O3 and a molecular weight of 439.34 g/mol. Its IUPAC name is 1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea
PubChem CID135238973
Molecular FormulaC20H24Cl2N4O3
Molecular Weight439.34 g/mol
Exact Mass438.12
IUPAC Name1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(O)CO/N=C(\N)C(Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H24Cl2N4O3/c1-20(2,28)12-29-26-18(23)17(11-13-3-5-14(21)6-4-13)25-19(27)24-16-9-7-15(22)8-10-16/h3-10,17,28H,11-12H2,1-2H3,(H2,23,26)(H2,24,25,27)
InChIKeyRFTHPSILASOFGG-UHFFFAOYSA-N
XLogP3.79
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea
CID 135238920
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenyl]carbamoylamino]-3-phenylpropanoate
CID 69435159
N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135255243
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
CID 10173713
tert-butyl (2R)-2-[(4-chlorophenyl)carbamoylamino]propanoate
CID 80979261
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
(2S)-2-[[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-(4-chlorophenyl)-N-octylpropanamide
CID 137435044
2-[(Z)-[amino-(4-chlorophenyl)methylidene]amino]oxy-N-(4-ethylphenyl)acetamide
CID 18292830
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]urea
CID 135238903
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl iodide
CID 143607004

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea (CID 135238973) is 1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea is CC(C)(O)CO/N=C(\N)C(Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea?
The InChIKey is RFTHPSILASOFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O3/c1-20(2,28)12-29-26-18(23)17(11-13-3-5-14(21)6-4-13)25-19(27)24-16-9-7-15(22)8-10-16/h3-10,17,28H,11-12H2,1-2H3,(H2,23,26)(H2,24,25,27).
What are the key properties of 1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea?
1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea has a molecular weight of 439.34 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 135238973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).