1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea

C18H31N3O2 — CID 96535755

IUPAC1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea
SMILESCCO[C@@H](CCN(C)C)CNC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-6-23-17(11-12-21(4)5)13-19-18(22)20-16-9-7-15(8-10-16)14(2)3/h7-10,14,17H,6,11-13H2,1-5H3,(H2,19,20,22)/t17-/m0/s1
InChIKeyVUSKEYRYXIKBMB-KRWDZBQOSA-N
MW321.47 g/mol
LogP3.29
Rot. Bonds9

About 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea

1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 96535755) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID96535755
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea
SMILESCCO[C@@H](CCN(C)C)CNC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-6-23-17(11-12-21(4)5)13-19-18(22)20-16-9-7-15(8-10-16)14(2)3/h7-10,14,17H,6,11-13H2,1-5H3,(H2,19,20,22)/t17-/m0/s1
InChIKeyVUSKEYRYXIKBMB-KRWDZBQOSA-N
XLogP3.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea
CID 96535751
1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 4647135
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
1-(2,2-diphenylethyl)-3-(4-propan-2-ylphenyl)urea
CID 3343783
1-(2-ethoxypropyl)-3-(4-methylphenyl)urea
CID 121261528
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
2-amino-N-[4-(dimethylamino)-2-ethoxybutyl]-2-phenylpropanamide;dihydrochloride
CID 120597356
1-(4-ethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4111810
2-[2-(dimethylamino)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 108994500
1-[3-(dimethylamino)propyl]-3-(4-propan-2-yloxyphenyl)urea
CID 108988372
1-[4-(1-hydroxyethyl)phenyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
CID 62641101
1-methoxy-3-(4-propan-2-ylphenyl)urea
CID 134178123

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea (CID 96535755) is 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea is CCO[C@@H](CCN(C)C)CNC(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is VUSKEYRYXIKBMB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-6-23-17(11-12-21(4)5)13-19-18(22)20-16-9-7-15(8-10-16)14(2)3/h7-10,14,17H,6,11-13H2,1-5H3,(H2,19,20,22)/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea?
1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 321.47 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 96535755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).