1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea

C14H21N3O4 — CID 86778967

IUPAC1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea
SMILESCC(NC(=O)N(C)CC(C)(C)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-10(11-6-5-7-12(8-11)17(20)21)15-13(18)16(4)9-14(2,3)19/h5-8,10,19H,9H2,1-4H3,(H,15,18)
InChIKeyAUCOHHZXDQLUQI-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.07
Rot. Bonds5

About 1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea

1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea (PubChem CID 86778967) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea
PubChem CID86778967
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea
SMILESCC(NC(=O)N(C)CC(C)(C)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-10(11-6-5-7-12(8-11)17(20)21)15-13(18)16(4)9-14(2,3)19/h5-8,10,19H,9H2,1-4H3,(H,15,18)
InChIKeyAUCOHHZXDQLUQI-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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

N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 42952618
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119287283
3-amino-2-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55104277
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea
CID 86778556
3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
CID 64895714
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972
2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 60927746
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
1-(4-tert-butylphenyl)-N-[1-(3-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 55877109

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea?
The IUPAC name of 1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea (CID 86778967) is 1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea is CC(NC(=O)N(C)CC(C)(C)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea?
The InChIKey is AUCOHHZXDQLUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10(11-6-5-7-12(8-11)17(20)21)15-13(18)16(4)9-14(2,3)19/h5-8,10,19H,9H2,1-4H3,(H,15,18).
What are the key properties of 1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea?
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea has a molecular weight of 295.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea is sourced from PubChem (CID 86778967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).