1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea

C18H23N3O2 — CID 97106061

IUPAC1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NC[C@@H](O)c1ccc(N(C)C)cc1
InChIInChI=1S/C18H23N3O2/c1-13-6-4-5-7-16(13)20-18(23)19-12-17(22)14-8-10-15(11-9-14)21(2)3/h4-11,17,22H,12H2,1-3H3,(H2,19,20,23)/t17-/m1/s1
InChIKeyCNUCEVWVBOASMQ-QGZVFWFLSA-N
MW313.40 g/mol
LogP2.92
Rot. Bonds5

About 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea

1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea (PubChem CID 97106061) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea
PubChem CID97106061
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NC[C@@H](O)c1ccc(N(C)C)cc1
InChIInChI=1S/C18H23N3O2/c1-13-6-4-5-7-16(13)20-18(23)19-12-17(22)14-8-10-15(11-9-14)21(2)3/h4-11,17,22H,12H2,1-3H3,(H2,19,20,23)/t17-/m1/s1
InChIKeyCNUCEVWVBOASMQ-QGZVFWFLSA-N
XLogP2.92
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110891386
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 90581652
1-(2-hydroxy-3,3-dimethylbutyl)-3-(2-methylphenyl)urea
CID 111430906
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]urea
CID 97106081
2-(2-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]acetamide
CID 97105924
1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90581736
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2,4,6-trimethylbenzamide
CID 90581428
N-(2-hydroxy-2-naphthalen-2-ylethyl)-N'-(2-methylphenyl)oxamide
CID 111111436
N'-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N-(2-methylpropyl)oxamide
CID 90581629
1-[(2R)-2-methoxy-2-(2-methylphenyl)ethyl]-3-(2-methylphenyl)urea
CID 97417882
1-cyclopentyl-3-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]urea
CID 97106056
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(2-propylphenyl)urea
CID 111120539

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea (CID 97106061) is 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NC[C@@H](O)c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea?
The InChIKey is CNUCEVWVBOASMQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-6-4-5-7-16(13)20-18(23)19-12-17(22)14-8-10-15(11-9-14)21(2)3/h4-11,17,22H,12H2,1-3H3,(H2,19,20,23)/t17-/m1/s1.
What are the key properties of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea?
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea has a molecular weight of 313.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 97106061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).