1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea

C14H21N3O4 — CID 111754156

IUPAC1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea
SMILESCc1ccc(NC(=O)N(CC(C)O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-9(2)16(8-11(4)18)14(19)15-12-6-5-10(3)13(7-12)17(20)21/h5-7,9,11,18H,8H2,1-4H3,(H,15,19)
InChIKeyMGBQFQPLYDITSF-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.53
Rot. Bonds5

About 1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea

1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea (PubChem CID 111754156) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea
PubChem CID111754156
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea
SMILESCc1ccc(NC(=O)N(CC(C)O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-9(2)16(8-11(4)18)14(19)15-12-6-5-10(3)13(7-12)17(20)21/h5-7,9,11,18H,8H2,1-4H3,(H,15,19)
InChIKeyMGBQFQPLYDITSF-UHFFFAOYSA-N
XLogP2.53
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.53
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

4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
CID 82937547
2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid
CID 62822499
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide
CID 60553956
2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide
CID 46594715
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
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
3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111969782

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea?
The IUPAC name of 1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea (CID 111754156) is 1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea is Cc1ccc(NC(=O)N(CC(C)O)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea?
The InChIKey is MGBQFQPLYDITSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)16(8-11(4)18)14(19)15-12-6-5-10(3)13(7-12)17(20)21/h5-7,9,11,18H,8H2,1-4H3,(H,15,19).
What are the key properties of 1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea?
1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea has a molecular weight of 295.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea is sourced from PubChem (CID 111754156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).