1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea

C21H30N4O — CID 42815557

IUPAC1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1cc(N)ccc1N(C)C)C(C)c1ccccc1
InChIInChI=1S/C21H30N4O/c1-15(2)23-21(26)25(16(3)17-9-7-6-8-10-17)14-18-13-19(22)11-12-20(18)24(4)5/h6-13,15-16H,14,22H2,1-5H3,(H,23,26)
InChIKeyILMTUODFGNGGNL-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.02
Rot. Bonds6

About 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea

1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea (PubChem CID 42815557) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea
PubChem CID42815557
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1cc(N)ccc1N(C)C)C(C)c1ccccc1
InChIInChI=1S/C21H30N4O/c1-15(2)23-21(26)25(16(3)17-9-7-6-8-10-17)14-18-13-19(22)11-12-20(18)24(4)5/h6-13,15-16H,14,22H2,1-5H3,(H,23,26)
InChIKeyILMTUODFGNGGNL-UHFFFAOYSA-N
XLogP4.02
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea?
The IUPAC name of 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea (CID 42815557) is 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea?
The canonical SMILES for 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1cc(N)ccc1N(C)C)C(C)c1ccccc1.
What is the InChIKey of 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea?
The InChIKey is ILMTUODFGNGGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-15(2)23-21(26)25(16(3)17-9-7-6-8-10-17)14-18-13-19(22)11-12-20(18)24(4)5/h6-13,15-16H,14,22H2,1-5H3,(H,23,26).
What are the key properties of 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea?
1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea has a molecular weight of 354.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea is sourced from PubChem (CID 42815557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).