1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea

C17H19N3O4 — CID 46513800

IUPAC1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea
SMILESCC(CCc1ccc(O)cc1)NC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-12(6-7-13-8-10-14(21)11-9-13)18-17(22)19-15-4-2-3-5-16(15)20(23)24/h2-5,8-12,21H,6-7H2,1H3,(H2,18,19,22)
InChIKeyVUPCGRCFRRZKEP-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.44
Rot. Bonds6

About 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea

1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea (PubChem CID 46513800) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea
PubChem CID46513800
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea
SMILESCC(CCc1ccc(O)cc1)NC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-12(6-7-13-8-10-14(21)11-9-13)18-17(22)19-15-4-2-3-5-16(15)20(23)24/h2-5,8-12,21H,6-7H2,1H3,(H2,18,19,22)
InChIKeyVUPCGRCFRRZKEP-UHFFFAOYSA-N
XLogP3.44
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.44
H-Bond Donors ≤ 53
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-(2-tert-butylphenyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 168974121
4-[2-(2-nitroanilino)ethyl]phenol
CID 47361180
2-(2-nitrophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 51157947
4-[(2-nitroanilino)methyl]phenol
CID 43425831
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
N-[4-[4-(4-hydroxyphenyl)butan-2-ylcarbamoylamino]phenyl]-3-methylbutanamide
CID 55698400
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline
CID 43719674
(2R)-2-(2-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7503731
1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea
CID 42919236
1-(2-nitrophenyl)-3-propylurea
CID 31682023
6-amino-2-methyl-N-(2-nitrophenyl)heptanamide
CID 65290463
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea (CID 46513800) is 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea is CC(CCc1ccc(O)cc1)NC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea?
The InChIKey is VUPCGRCFRRZKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12(6-7-13-8-10-14(21)11-9-13)18-17(22)19-15-4-2-3-5-16(15)20(23)24/h2-5,8-12,21H,6-7H2,1H3,(H2,18,19,22).
What are the key properties of 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea?
1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea has a molecular weight of 329.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 46513800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).