1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea

C14H21N3O4 — CID 46493828

IUPAC1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
SMILESCC(C)COCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O4/c1-11(2)10-21-9-3-8-15-14(18)16-12-4-6-13(7-5-12)17(19)20/h4-7,11H,3,8-10H2,1-2H3,(H2,15,16,18)
InChIKeyCCWTWMVFRQYLTJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.78
Rot. Bonds8

About 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea

1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea (PubChem CID 46493828) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
PubChem CID46493828
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
SMILESCC(C)COCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O4/c1-11(2)10-21-9-3-8-15-14(18)16-12-4-6-13(7-5-12)17(19)20/h4-7,11H,3,8-10H2,1-2H3,(H2,15,16,18)
InChIKeyCCWTWMVFRQYLTJ-UHFFFAOYSA-N
XLogP2.78
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea
CID 8562959
1-(4-tert-butylphenyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 52543250
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 21205277
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111401648
N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
CID 26544689
1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea
CID 43596866
1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
CID 111119441
1-(3-iodophenyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 47133549
1-(4-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131418

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea (CID 46493828) is 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea is CC(C)COCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea?
The InChIKey is CCWTWMVFRQYLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-11(2)10-21-9-3-8-15-14(18)16-12-4-6-13(7-5-12)17(19)20/h4-7,11H,3,8-10H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea?
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea has a molecular weight of 295.34 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 46493828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).