1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea

C28H31ClN4O2 — CID 57171555

IUPAC1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
SMILESO=C(Nc1cccc(Cl)c1)N[C@H](c1ccccc1)[C@@H](NC(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C28H31ClN4O2/c29-22-15-10-18-24(19-22)31-28(35)33-26(21-13-6-2-7-14-21)25(20-11-4-1-5-12-20)32-27(34)30-23-16-8-3-9-17-23/h1-2,4-7,10-15,18-19,23,25-26H,3,8-9,16-17H2,(H2,30,32,34)(H2,31,33,35)/t25-,26+/m0/s1
InChIKeyREENZHFNLQZTSS-IZZNHLLZSA-N
MW491.04 g/mol
LogP6.58
Rot. Bonds7

About 1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea

1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea (PubChem CID 57171555) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
PubChem CID57171555
Molecular FormulaC28H31ClN4O2
Molecular Weight491.04 g/mol
Exact Mass490.21
IUPAC Name1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
SMILESO=C(Nc1cccc(Cl)c1)N[C@H](c1ccccc1)[C@@H](NC(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C28H31ClN4O2/c29-22-15-10-18-24(19-22)31-28(35)33-26(21-13-6-2-7-14-21)25(20-11-4-1-5-12-20)32-27(34)30-23-16-8-3-9-17-23/h1-2,4-7,10-15,18-19,23,25-26H,3,8-9,16-17H2,(H2,30,32,34)(H2,31,33,35)/t25-,26+/m0/s1
InChIKeyREENZHFNLQZTSS-IZZNHLLZSA-N
XLogP6.58
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea with MolForge

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Related Compounds

1-(3-chlorophenyl)-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 54262033
1-cyclohexyl-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 15231966
1-cyclohexyl-3-[(1S,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 70268253
1-cyclooctyl-3-[1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea;methane
CID 173354355
2-[(3-chlorophenyl)carbamoylamino]-N-cyclopropyl-3-phenylpropanamide
CID 47093307
1-(3-chlorophenyl)-3-[4-(methylamino)cyclohexyl]urea
CID 79110382
1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-chlorophenyl)urea
CID 61124429
1-[3-(1-aminoethyl)phenyl]-3-cyclopentylurea
CID 61339811
4-N-(3-chlorophenyl)-1-N-cycloheptylbenzene-1,4-dicarboxamide
CID 109048558
1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
CID 54084890
2-(cyclohexylcarbamoylamino)-N-methyl-2-phenylacetamide
CID 47075852
N-[3-(cycloheptylcarbamoylamino)phenyl]propanamide
CID 47033628

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea (CID 57171555) is 1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea is O=C(Nc1cccc(Cl)c1)N[C@H](c1ccccc1)[C@@H](NC(=O)NC1CCCCC1)c1ccccc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea?
The InChIKey is REENZHFNLQZTSS-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c29-22-15-10-18-24(19-22)31-28(35)33-26(21-13-6-2-7-14-21)25(20-11-4-1-5-12-20)32-27(34)30-23-16-8-3-9-17-23/h1-2,4-7,10-15,18-19,23,25-26H,3,8-9,16-17H2,(H2,30,32,34)(H2,31,33,35)/t25-,26+/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea?
1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea has a molecular weight of 491.04 g/mol, XLogP of 6.58, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(1R,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea is sourced from PubChem (CID 57171555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).