1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea

C13H19N3O4 — CID 110908555

IUPAC1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea
SMILESCCCN(CCO)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-2-6-15(7-8-17)13(18)14-10-11-4-3-5-12(9-11)16(19)20/h3-5,9,17H,2,6-8,10H2,1H3,(H,14,18)
InChIKeyMDVNCZDKBFGZQT-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.51
Rot. Bonds7

About 1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea

1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea (PubChem CID 110908555) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea
PubChem CID110908555
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea
SMILESCCCN(CCO)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-2-6-15(7-8-17)13(18)14-10-11-4-3-5-12(9-11)16(19)20/h3-5,9,17H,2,6-8,10H2,1H3,(H,14,18)
InChIKeyMDVNCZDKBFGZQT-UHFFFAOYSA-N
XLogP1.51
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea
CID 110908553
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
2-[(3-nitrophenyl)methyl-propylamino]ethanol
CID 30981311
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684
4-hydroxy-N-[(3-nitrophenyl)methyl]butanamide
CID 79192767
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
CID 86855236
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110910356
3-[(4-tert-butylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110910295
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 60747371

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea (CID 110908555) is 1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea is CCCN(CCO)C(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea?
The InChIKey is MDVNCZDKBFGZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-6-15(7-8-17)13(18)14-10-11-4-3-5-12(9-11)16(19)20/h3-5,9,17H,2,6-8,10H2,1H3,(H,14,18).
What are the key properties of 1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea?
1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea has a molecular weight of 281.31 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea is sourced from PubChem (CID 110908555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).