1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea

C25H33ClN4O3 — CID 118259596

IUPAC1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea
SMILESC/C(=N\OCCN1CCOCC1)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C25H33ClN4O3/c1-18-16-22(8-9-23(18)26)27-24(31)28-25(3,4)21-7-5-6-20(17-21)19(2)29-33-15-12-30-10-13-32-14-11-30/h5-9,16-17H,10-15H2,1-4H3,(H2,27,28,31)/b29-19+
InChIKeyRQFBTKBUOGGZGL-VUTHCHCSSA-N
MW473.02 g/mol
LogP4.78
Rot. Bonds8

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

1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea (PubChem CID 118259596) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea
PubChem CID118259596
Molecular FormulaC25H33ClN4O3
Molecular Weight473.02 g/mol
Exact Mass472.22
IUPAC Name1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea
SMILESC/C(=N\OCCN1CCOCC1)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C25H33ClN4O3/c1-18-16-22(8-9-23(18)26)27-24(31)28-25(3,4)21-7-5-6-20(17-21)19(2)29-33-15-12-30-10-13-32-14-11-30/h5-9,16-17H,10-15H2,1-4H3,(H2,27,28,31)/b29-19+
InChIKeyRQFBTKBUOGGZGL-VUTHCHCSSA-N
XLogP4.78
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide
CID 78075223
N-(4-chloro-3-methylphenyl)-2-methyl-6-(2-morpholin-4-ylethoxy)benzamide
CID 134195679
1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea
CID 90063329
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate
CID 146637073
2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate
CID 118259613
1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195
1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea
CID 87412758
1-(3-morpholin-4-ylsulfonylphenyl)-3-(2-phenylpropan-2-yl)urea
CID 47081837
1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118259588
1-(3-chlorophenyl)-3-(2-morpholin-4-ylethoxy)urea
CID 110417399

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea (CID 118259596) is 1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea is C/C(=N\OCCN1CCOCC1)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C)c2)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea?
The InChIKey is RQFBTKBUOGGZGL-VUTHCHCSSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c1-18-16-22(8-9-23(18)26)27-24(31)28-25(3,4)21-7-5-6-20(17-21)19(2)29-33-15-12-30-10-13-32-14-11-30/h5-9,16-17H,10-15H2,1-4H3,(H2,27,28,31)/b29-19+.
What are the key properties of 1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea?
1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea has a molecular weight of 473.02 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 118259596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).