3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea

C26H31N3O2 — CID 67677545

IUPAC3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea
SMILESCN(C(=O)NC(Cc1ccccc1)C(O)CNCCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H31N3O2/c1-29(23-15-9-4-10-16-23)26(31)28-24(19-22-13-7-3-8-14-22)25(30)20-27-18-17-21-11-5-2-6-12-21/h2-16,24-25,27,30H,17-20H2,1H3,(H,28,31)
InChIKeyMWXXSHNHRBWIPM-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.64
Rot. Bonds10

About 3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea

3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea (PubChem CID 67677545) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea
PubChem CID67677545
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea
SMILESCN(C(=O)NC(Cc1ccccc1)C(O)CNCCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H31N3O2/c1-29(23-15-9-4-10-16-23)26(31)28-24(19-22-13-7-3-8-14-22)25(30)20-27-18-17-21-11-5-2-6-12-21/h2-16,24-25,27,30H,17-20H2,1H3,(H,28,31)
InChIKeyMWXXSHNHRBWIPM-UHFFFAOYSA-N
XLogP3.64
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea
CID 54492238
[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
CID 68608862
N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide
CID 67677596
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130
[(2S,3R)-3-hydroxy-4-(3-methoxypropylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68608817
(2R,3S)-3-amino-4-phenyl-1-(2-phenylethylamino)butan-2-ol
CID 68607283
[(2S,3S)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68831704
ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid
CID 143203127
[(2S,3R)-3-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 68611585
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea (CID 67677545) is 3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea is CN(C(=O)NC(Cc1ccccc1)C(O)CNCCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea?
The InChIKey is MWXXSHNHRBWIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-29(23-15-9-4-10-16-23)26(31)28-24(19-22-13-7-3-8-14-22)25(30)20-27-18-17-21-11-5-2-6-12-21/h2-16,24-25,27,30H,17-20H2,1H3,(H,28,31).
What are the key properties of 3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea?
3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea has a molecular weight of 417.55 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea is sourced from PubChem (CID 67677545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).