1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea

C28H25ClN4O2 — CID 54084890

IUPAC1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
SMILESO=C(Nc1ccccc1)N[C@H](c1ccccc1)[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C28H25ClN4O2/c29-22-16-18-24(19-17-22)31-28(35)33-26(21-12-6-2-7-13-21)25(20-10-4-1-5-11-20)32-27(34)30-23-14-8-3-9-15-23/h1-19,25-26H,(H2,30,32,34)(H2,31,33,35)/t25-,26-/m1/s1
InChIKeyMPSWBXCWZBWRDO-CLJLJLNGSA-N
MW484.99 g/mol
LogP6.77
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea

1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea (PubChem CID 54084890) has the molecular formula C28H25ClN4O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
PubChem CID54084890
Molecular FormulaC28H25ClN4O2
Molecular Weight484.99 g/mol
Exact Mass484.17
IUPAC Name1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
SMILESO=C(Nc1ccccc1)N[C@H](c1ccccc1)[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C28H25ClN4O2/c29-22-16-18-24(19-17-22)31-28(35)33-26(21-12-6-2-7-13-21)25(20-10-4-1-5-11-20)32-27(34)30-23-14-8-3-9-15-23/h1-19,25-26H,(H2,30,32,34)(H2,31,33,35)/t25-,26-/m1/s1
InChIKeyMPSWBXCWZBWRDO-CLJLJLNGSA-N
XLogP6.77
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid
CID 67780916
1-carbamoyl-3-[(1R,2S)-2-[(4-chlorophenyl)carbamoylamino]-2-(4-methylphenyl)-1-phenylethyl]urea
CID 57043399
1-(4-chlorophenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]urea
CID 15231970
1-[(1S)-2-methyl-1-phenylpropyl]-3-phenylurea
CID 27734199
1-[(1R,2R)-2-amino-1,2-diphenylethyl]-3-phenylurea
CID 100952143
1-[4-(4-chloroanilino)phenyl]-3-phenylurea
CID 112987034
1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea
CID 1106952
1-anilino-3-(4-chlorophenyl)urea
CID 4167003
1-(4-chlorophenyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 15933957
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2,2-dimethylhydrazinyl)phenyl]-2-phenylacetamide
CID 90820759
1-(3-chlorophenyl)-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 54262033
1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 57171555

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea (CID 54084890) is 1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea is O=C(Nc1ccccc1)N[C@H](c1ccccc1)[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea?
The InChIKey is MPSWBXCWZBWRDO-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H25ClN4O2/c29-22-16-18-24(19-17-22)31-28(35)33-26(21-12-6-2-7-13-21)25(20-10-4-1-5-11-20)32-27(34)30-23-14-8-3-9-15-23/h1-19,25-26H,(H2,30,32,34)(H2,31,33,35)/t25-,26-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea?
1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea has a molecular weight of 484.99 g/mol, XLogP of 6.77, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea is sourced from PubChem (CID 54084890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).