(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine

C19H21N5O2 — CID 25022404

IUPAC(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine
SMILESCc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1cccc2ccccc12
InChIInChI=1S/C19H21N5O2/c1-15-12-20-14-23(15)11-5-10-21-19(13-24(25)26)22-18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,12-14,21-22H,5,10-11H2,1H3/b19-13+
InChIKeyMZWZFXWFIXEMPR-CPNJWEJPSA-N
MW351.41 g/mol
LogP3.51
Rot. Bonds8

About (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine

(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine (PubChem CID 25022404) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine
PubChem CID25022404
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine
SMILESCc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1cccc2ccccc12
InChIInChI=1S/C19H21N5O2/c1-15-12-20-14-23(15)11-5-10-21-19(13-24(25)26)22-18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,12-14,21-22H,5,10-11H2,1H3/b19-13+
InChIKeyMZWZFXWFIXEMPR-CPNJWEJPSA-N
XLogP3.51
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine (CID 25022404) is (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine is Cc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1cccc2ccccc12.
What is the InChIKey of (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine?
The InChIKey is MZWZFXWFIXEMPR-CPNJWEJPSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-15-12-20-14-23(15)11-5-10-21-19(13-24(25)26)22-18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,12-14,21-22H,5,10-11H2,1H3/b19-13+.
What are the key properties of (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine?
(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine has a molecular weight of 351.41 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-1-N'-naphthalen-1-yl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 25022404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).