1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea

C17H30N4O — CID 7496154

IUPAC1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea
SMILESCN(C)c1ccc([C@@H](CNC(=O)NC(C)(C)C)N(C)C)cc1
InChIInChI=1S/C17H30N4O/c1-17(2,3)19-16(22)18-12-15(21(6)7)13-8-10-14(11-9-13)20(4)5/h8-11,15H,12H2,1-7H3,(H2,18,19,22)/t15-/m1/s1
InChIKeyRAOZHYJIOZYRJW-OAHLLOKOSA-N
MW306.45 g/mol
LogP2.45
Rot. Bonds5

About 1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea

1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea (PubChem CID 7496154) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea
PubChem CID7496154
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea
SMILESCN(C)c1ccc([C@@H](CNC(=O)NC(C)(C)C)N(C)C)cc1
InChIInChI=1S/C17H30N4O/c1-17(2,3)19-16(22)18-12-15(21(6)7)13-8-10-14(11-9-13)20(4)5/h8-11,15H,12H2,1-7H3,(H2,18,19,22)/t15-/m1/s1
InChIKeyRAOZHYJIOZYRJW-OAHLLOKOSA-N
XLogP2.45
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
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

N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]propanamide
CID 7496001
N'-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide
CID 7639168
N'-(2,2-diethoxyethyl)-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 7639297
N-benzyl-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 7639141
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-methylbenzamide
CID 7496074
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 43956057
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-ethoxyacetamide
CID 7495981
1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
CID 7497585
1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554279
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
CID 84587623
N'-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 18583527
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea (CID 7496154) is 1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea is CN(C)c1ccc([C@@H](CNC(=O)NC(C)(C)C)N(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea?
The InChIKey is RAOZHYJIOZYRJW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H30N4O/c1-17(2,3)19-16(22)18-12-15(21(6)7)13-8-10-14(11-9-13)20(4)5/h8-11,15H,12H2,1-7H3,(H2,18,19,22)/t15-/m1/s1.
What are the key properties of 1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea?
1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea has a molecular weight of 306.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea is sourced from PubChem (CID 7496154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).