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

C15H19N5O3 — CID 45483748

IUPAC(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine
SMILESCOc1ccc(N/C(=C/[N+](=O)[O-])NCCCn2ccnc2)cc1
InChIInChI=1S/C15H19N5O3/c1-23-14-5-3-13(4-6-14)18-15(11-20(21)22)17-7-2-9-19-10-8-16-12-19/h3-6,8,10-12,17-18H,2,7,9H2,1H3/b15-11+
InChIKeyLSMOUNDUZYEXRV-RVDMUPIBSA-N
MW317.35 g/mol
LogP2.06
Rot. Bonds9

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

(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine (PubChem CID 45483748) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine
PubChem CID45483748
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine
SMILESCOc1ccc(N/C(=C/[N+](=O)[O-])NCCCn2ccnc2)cc1
InChIInChI=1S/C15H19N5O3/c1-23-14-5-3-13(4-6-14)18-15(11-20(21)22)17-7-2-9-19-10-8-16-12-19/h3-6,8,10-12,17-18H,2,7,9H2,1H3/b15-11+
InChIKeyLSMOUNDUZYEXRV-RVDMUPIBSA-N
XLogP2.06
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine (CID 45483748) is (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine is COc1ccc(N/C(=C/[N+](=O)[O-])NCCCn2ccnc2)cc1.
What is the InChIKey of (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine?
The InChIKey is LSMOUNDUZYEXRV-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-23-14-5-3-13(4-6-14)18-15(11-20(21)22)17-7-2-9-19-10-8-16-12-19/h3-6,8,10-12,17-18H,2,7,9H2,1H3/b15-11+.
What are the key properties of (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine?
(E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine has a molecular weight of 317.35 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-(3-imidazol-1-ylpropyl)-1-N'-(4-methoxyphenyl)-2-nitroethene-1,1-diamine is sourced from PubChem (CID 45483748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).