1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea

C20H25ClN2O2 — CID 95772231

IUPAC1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
SMILESCc1ccc(NC(=O)N(Cc2ccccc2)[C@H](CO)C(C)C)cc1Cl
InChIInChI=1S/C20H25ClN2O2/c1-14(2)19(13-24)23(12-16-7-5-4-6-8-16)20(25)22-17-10-9-15(3)18(21)11-17/h4-11,14,19,24H,12-13H2,1-3H3,(H,22,25)/t19-/m1/s1
InChIKeyQHKUTTXIRPIFRL-LJQANCHMSA-N
MW360.89 g/mol
LogP4.70
Rot. Bonds6

About 1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea

1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (PubChem CID 95772231) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
PubChem CID95772231
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
SMILESCc1ccc(NC(=O)N(Cc2ccccc2)[C@H](CO)C(C)C)cc1Cl
InChIInChI=1S/C20H25ClN2O2/c1-14(2)19(13-24)23(12-16-7-5-4-6-8-16)20(25)22-17-10-9-15(3)18(21)11-17/h4-11,14,19,24H,12-13H2,1-3H3,(H,22,25)/t19-/m1/s1
InChIKeyQHKUTTXIRPIFRL-LJQANCHMSA-N
XLogP4.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-(2-fluorophenyl)-1-(1-hydroxy-3-methylbutan-2-yl)urea
CID 111430106
methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate
CID 60970548
3-[benzyl(methyl)amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 109020626
1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
CID 42695686
(2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid
CID 11792903
1-benzyl-3-(3-methylphenyl)-1-propan-2-ylurea
CID 51295493
1-benzyl-3-(3,4-dimethoxyphenyl)-1-propan-2-ylurea
CID 108866155
2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109263371
3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea
CID 2476713
1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea
CID 2471013
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3972091

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The IUPAC name of 1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (CID 95772231) is 1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is Cc1ccc(NC(=O)N(Cc2ccccc2)[C@H](CO)C(C)C)cc1Cl.
What is the InChIKey of 1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The InChIKey is QHKUTTXIRPIFRL-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-14(2)19(13-24)23(12-16-7-5-4-6-8-16)20(25)22-17-10-9-15(3)18(21)11-17/h4-11,14,19,24H,12-13H2,1-3H3,(H,22,25)/t19-/m1/s1.
What are the key properties of 1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea has a molecular weight of 360.89 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is sourced from PubChem (CID 95772231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).