(E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine

C16H21N5O4 — CID 25055957

IUPAC(E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine
SMILESCOc1ccc(N/C(=C/[N+](=O)[O-])NCCCn2ccnc2)cc1OC
InChIInChI=1S/C16H21N5O4/c1-24-14-5-4-13(10-15(14)25-2)19-16(11-21(22)23)18-6-3-8-20-9-7-17-12-20/h4-5,7,9-12,18-19H,3,6,8H2,1-2H3/b16-11+
InChIKeyLXZNHRGEPJBPNK-LFIBNONCSA-N
MW347.38 g/mol
LogP2.07
Rot. Bonds10

About (E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine

(E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine (PubChem CID 25055957) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is (E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine
PubChem CID25055957
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name(E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine
SMILESCOc1ccc(N/C(=C/[N+](=O)[O-])NCCCn2ccnc2)cc1OC
InChIInChI=1S/C16H21N5O4/c1-24-14-5-4-13(10-15(14)25-2)19-16(11-21(22)23)18-6-3-8-20-9-7-17-12-20/h4-5,7,9-12,18-19H,3,6,8H2,1-2H3/b16-11+
InChIKeyLXZNHRGEPJBPNK-LFIBNONCSA-N
XLogP2.07
TPSA103.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine (CID 25055957) is (E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine is COc1ccc(N/C(=C/[N+](=O)[O-])NCCCn2ccnc2)cc1OC.
What is the InChIKey of (E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine?
The InChIKey is LXZNHRGEPJBPNK-LFIBNONCSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-24-14-5-4-13(10-15(14)25-2)19-16(11-21(22)23)18-6-3-8-20-9-7-17-12-20/h4-5,7,9-12,18-19H,3,6,8H2,1-2H3/b16-11+.
What are the key properties of (E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine?
(E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine has a molecular weight of 347.38 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-(3,4-dimethoxyphenyl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine is sourced from PubChem (CID 25055957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).