1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea

C23H29ClN4O4 — CID 144576161

IUPAC1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(O)N3CCOCC3)c2)c1
InChIInChI=1S/C23H29ClN4O4/c1-15(27-31)16-5-4-6-17(13-16)23(2,3)26-22(30)25-18-7-8-20(24)19(14-18)21(29)28-9-11-32-12-10-28/h4-8,13-14,21,29,31H,9-12H2,1-3H3,(H2,25,26,30)/b27-15+
InChIKeyKJOUTBPYCXLWIK-JFLMPSFJSA-N
MW460.96 g/mol
LogP3.92
Rot. Bonds6

About 1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea

1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea (PubChem CID 144576161) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is 1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
PubChem CID144576161
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Name1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(O)N3CCOCC3)c2)c1
InChIInChI=1S/C23H29ClN4O4/c1-15(27-31)16-5-4-6-17(13-16)23(2,3)26-22(30)25-18-7-8-20(24)19(14-18)21(29)28-9-11-32-12-10-28/h4-8,13-14,21,29,31H,9-12H2,1-3H3,(H2,25,26,30)/b27-15+
InChIKeyKJOUTBPYCXLWIK-JFLMPSFJSA-N
XLogP3.92
TPSA106.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
CID 46916985
1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea
CID 118259596
2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate
CID 146637073
1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea
CID 87412758
1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea
CID 90063329
2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide
CID 78075223
1-(3-morpholin-4-ylsulfonylphenyl)-3-(2-phenylpropan-2-yl)urea
CID 47081837
2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate
CID 118259613
1-(3,4-dichlorophenyl)-3-[2-(3-phenylphenyl)propan-2-yl]urea
CID 70850941
1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 2900241
1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea (CID 144576161) is 1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea is C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(O)N3CCOCC3)c2)c1.
What is the InChIKey of 1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
The InChIKey is KJOUTBPYCXLWIK-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-15(27-31)16-5-4-6-17(13-16)23(2,3)26-22(30)25-18-7-8-20(24)19(14-18)21(29)28-9-11-32-12-10-28/h4-8,13-14,21,29,31H,9-12H2,1-3H3,(H2,25,26,30)/b27-15+.
What are the key properties of 1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea has a molecular weight of 460.96 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 144576161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).