1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea

C18H15N3O3 — CID 112840095

IUPAC1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea
SMILESO=C(NCc1cccc2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O3/c22-18(20-15-8-10-16(11-9-15)21(23)24)19-12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H,12H2,(H2,19,20,22)
InChIKeyFBUVJJQWRYIHLQ-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.07
Rot. Bonds4

About 1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea

1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea (PubChem CID 112840095) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea
PubChem CID112840095
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea
SMILESO=C(NCc1cccc2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O3/c22-18(20-15-8-10-16(11-9-15)21(23)24)19-12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H,12H2,(H2,19,20,22)
InChIKeyFBUVJJQWRYIHLQ-UHFFFAOYSA-N
XLogP4.07
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557
1-naphthalen-1-yl-3-(naphthalen-1-ylmethyl)urea
CID 27185701
1-[(3-chlorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 78786561
1-[(3-fluorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 108898480
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 4584277
1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea
CID 136828720
2-[[(2-naphthalen-1-ylacetyl)amino]methyl]-4-nitrophenolate
CID 8699845
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
2-N-naphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,2-dicarboxamide
CID 6610544
1-hydroxy-N-(4-nitrophenyl)naphthalene-2-carboxamide
CID 3352872
2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide
CID 87810415
1-(naphthalen-1-ylmethyl)-3-quinolin-3-ylurea
CID 175700641

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea (CID 112840095) is 1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea is O=C(NCc1cccc2ccccc12)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea?
The InChIKey is FBUVJJQWRYIHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-18(20-15-8-10-16(11-9-15)21(23)24)19-12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H,12H2,(H2,19,20,22).
What are the key properties of 1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea?
1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea has a molecular weight of 321.34 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 112840095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).