1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea

C16H26N4O4 — CID 96535751

IUPAC1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea
SMILESCCO[C@@H](CCN(C)C)CNC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H26N4O4/c1-5-24-14(8-9-19(3)4)11-17-16(21)18-13-7-6-12(2)15(10-13)20(22)23/h6-7,10,14H,5,8-9,11H2,1-4H3,(H2,17,18,21)/t14-/m0/s1
InChIKeyVRWPIDBBEJHSIM-AWEZNQCLSA-N
MW338.41 g/mol
LogP2.38
Rot. Bonds9

About 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea

1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea (PubChem CID 96535751) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea
PubChem CID96535751
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea
SMILESCCO[C@@H](CCN(C)C)CNC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H26N4O4/c1-5-24-14(8-9-19(3)4)11-17-16(21)18-13-7-6-12(2)15(10-13)20(22)23/h6-7,10,14H,5,8-9,11H2,1-4H3,(H2,17,18,21)/t14-/m0/s1
InChIKeyVRWPIDBBEJHSIM-AWEZNQCLSA-N
XLogP2.38
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-propan-2-ylphenyl)urea
CID 96535755
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566011
N-ethyl-N-methyl-2-(4-methyl-3-nitroanilino)acetamide
CID 114133940
1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea
CID 111754156
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea
CID 55696927
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
CID 107825793
2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea
CID 111452549
3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea (CID 96535751) is 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea is CCO[C@@H](CCN(C)C)CNC(=O)Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea?
The InChIKey is VRWPIDBBEJHSIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-5-24-14(8-9-19(3)4)11-17-16(21)18-13-7-6-12(2)15(10-13)20(22)23/h6-7,10,14H,5,8-9,11H2,1-4H3,(H2,17,18,21)/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea?
1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea has a molecular weight of 338.41 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(dimethylamino)-2-ethoxybutyl]-3-(4-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 96535751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).