[2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid

C22H20ClN3O3 — CID 67780916

IUPAC[2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid
SMILESO=C(O)NC(c1ccccc1)C(NC(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C22H20ClN3O3/c23-17-11-13-18(14-12-17)24-21(27)25-19(15-7-3-1-4-8-15)20(26-22(28)29)16-9-5-2-6-10-16/h1-14,19-20,26H,(H,28,29)(H2,24,25,27)
InChIKeyQSDQSKYFDWFNJA-UHFFFAOYSA-N
MW409.87 g/mol
LogP5.21
Rot. Bonds6

About [2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid

[2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid (PubChem CID 67780916) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid
PubChem CID67780916
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name[2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid
SMILESO=C(O)NC(c1ccccc1)C(NC(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C22H20ClN3O3/c23-17-11-13-18(14-12-17)24-21(27)25-19(15-7-3-1-4-8-15)20(26-22(28)29)16-9-5-2-6-10-16/h1-14,19-20,26H,(H,28,29)(H2,24,25,27)
InChIKeyQSDQSKYFDWFNJA-UHFFFAOYSA-N
XLogP5.21
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
CID 54084890
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-(4-chlorophenyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 15933957
1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea
CID 1106952
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2,2-dimethylhydrazinyl)phenyl]-2-phenylacetamide
CID 90820759
2-amino-N-(4-chlorophenyl)-2-phenylacetamide
CID 24702199
(2R)-N-(4-chlorophenyl)-2-[[(1R)-2-methyl-1-phenylpropyl]amino]propanamide
CID 9132361
1-anilino-3-(4-chlorophenyl)urea
CID 4167003

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid?
The IUPAC name of [2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid (CID 67780916) is [2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid.
What is the SMILES notation for [2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid?
The canonical SMILES for [2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid is O=C(O)NC(c1ccccc1)C(NC(=O)Nc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid?
The InChIKey is QSDQSKYFDWFNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-17-11-13-18(14-12-17)24-21(27)25-19(15-7-3-1-4-8-15)20(26-22(28)29)16-9-5-2-6-10-16/h1-14,19-20,26H,(H,28,29)(H2,24,25,27).
What are the key properties of [2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid?
[2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid has a molecular weight of 409.87 g/mol, XLogP of 5.21, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)carbamoylamino]-1,2-diphenylethyl]carbamic acid is sourced from PubChem (CID 67780916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).