1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea

C13H19N3O4 — CID 97006427

IUPAC1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea
SMILESCc1ccc([C@H](C)NC(=O)NCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-9-4-5-11(8-12(9)16(19)20)10(2)15-13(18)14-6-3-7-17/h4-5,8,10,17H,3,6-7H2,1-2H3,(H2,14,15,18)/t10-/m0/s1
InChIKeyDANUMHHODLXKFJ-JTQLQIEISA-N
MW281.31 g/mol
LogP1.65
Rot. Bonds6

About 1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea

1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea (PubChem CID 97006427) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea
PubChem CID97006427
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea
SMILESCc1ccc([C@H](C)NC(=O)NCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-9-4-5-11(8-12(9)16(19)20)10(2)15-13(18)14-6-3-7-17/h4-5,8,10,17H,3,6-7H2,1-2H3,(H2,14,15,18)/t10-/m0/s1
InChIKeyDANUMHHODLXKFJ-JTQLQIEISA-N
XLogP1.65
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.65
H-Bond Donors ≤ 53
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-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea
CID 110901095
4-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119344150
1-(3-hydroxypropyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 110892252
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
CID 83107937
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
4-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentan-1-ol
CID 61245821
(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol
CID 103922644
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
(2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide
CID 119344138
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea (CID 97006427) is 1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea is Cc1ccc([C@H](C)NC(=O)NCCCO)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea?
The InChIKey is DANUMHHODLXKFJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9-4-5-11(8-12(9)16(19)20)10(2)15-13(18)14-6-3-7-17/h4-5,8,10,17H,3,6-7H2,1-2H3,(H2,14,15,18)/t10-/m0/s1.
What are the key properties of 1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea?
1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea has a molecular weight of 281.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea is sourced from PubChem (CID 97006427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).