1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea

C15H17N5O3 — CID 51264541

IUPAC1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccccn1
InChIInChI=1S/C15H17N5O3/c21-15(19-11-13-3-1-2-8-16-13)18-10-9-17-12-4-6-14(7-5-12)20(22)23/h1-8,17H,9-11H2,(H2,18,19,21)
InChIKeyRBGAFPNRIDXSJP-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.90
Rot. Bonds7

About 1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea

1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea (PubChem CID 51264541) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea
PubChem CID51264541
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccccn1
InChIInChI=1S/C15H17N5O3/c21-15(19-11-13-3-1-2-8-16-13)18-10-9-17-12-4-6-14(7-5-12)20(22)23/h1-8,17H,9-11H2,(H2,18,19,21)
InChIKeyRBGAFPNRIDXSJP-UHFFFAOYSA-N
XLogP1.90
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N'-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)oxamide
CID 2890332
1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 38233006
2-methyl-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]propanamide
CID 47126081
2-fluoro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 22467360
2-(2-methylphenyl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308940
1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134204
2-ethoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 41262664
3-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43461683
2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104916973
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
CID 62506127
1-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)urea
CID 47125825
7-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 61190060

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea (CID 51264541) is 1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea is O=C(NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccccn1.
What is the InChIKey of 1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea?
The InChIKey is RBGAFPNRIDXSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c21-15(19-11-13-3-1-2-8-16-13)18-10-9-17-12-4-6-14(7-5-12)20(22)23/h1-8,17H,9-11H2,(H2,18,19,21).
What are the key properties of 1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea?
1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea has a molecular weight of 315.33 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitroanilino)ethyl]-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 51264541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).