1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea

C20H34N4O — CID 24718384

IUPAC1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea
SMILESCN(C)c1ccc(N)cc1CN(C(=O)NC(C)(C)C)C1CCCCC1
InChIInChI=1S/C20H34N4O/c1-20(2,3)22-19(25)24(17-9-7-6-8-10-17)14-15-13-16(21)11-12-18(15)23(4)5/h11-13,17H,6-10,14,21H2,1-5H3,(H,22,25)
InChIKeyISDCYJDHNYHMGE-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.98
Rot. Bonds4

About 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea

1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea (PubChem CID 24718384) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea.

Molecular Properties

Compound Name1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea
PubChem CID24718384
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea
SMILESCN(C)c1ccc(N)cc1CN(C(=O)NC(C)(C)C)C1CCCCC1
InChIInChI=1S/C20H34N4O/c1-20(2,3)22-19(25)24(17-9-7-6-8-10-17)14-15-13-16(21)11-12-18(15)23(4)5/h11-13,17H,6-10,14,21H2,1-5H3,(H,22,25)
InChIKeyISDCYJDHNYHMGE-UHFFFAOYSA-N
XLogP3.98
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.98
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]-3-tert-butyl-1-cyclohexylurea?
The IUPAC name of 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea (CID 24718384) is 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea.
What is the SMILES notation for 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea?
The canonical SMILES for 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea is CN(C)c1ccc(N)cc1CN(C(=O)NC(C)(C)C)C1CCCCC1.
What is the InChIKey of 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea?
The InChIKey is ISDCYJDHNYHMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-20(2,3)22-19(25)24(17-9-7-6-8-10-17)14-15-13-16(21)11-12-18(15)23(4)5/h11-13,17H,6-10,14,21H2,1-5H3,(H,22,25).
What are the key properties of 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea?
1-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-tert-butyl-1-cyclohexylurea has a molecular weight of 346.52 g/mol, XLogP of 3.98, 4 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]-3-tert-butyl-1-cyclohexylurea is sourced from PubChem (CID 24718384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).