(1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine

C20H21Cl2N7O3 — CID 5470202

IUPAC(1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine
SMILESCCOc1ccc(N/C(=C(C(/Cl)=C(/Cl)NCCN)\[N+](=O)[O-])n2nnc3ccccc32)cc1
InChIInChI=1S/C20H21Cl2N7O3/c1-2-32-14-9-7-13(8-10-14)25-20(28-16-6-4-3-5-15(16)26-27-28)18(29(30)31)17(21)19(22)24-12-11-23/h3-10,24-25H,2,11-12,23H2,1H3/b19-17+,20-18+
InChIKeyUKVFYPDFKHLLBP-XPWSMXQVSA-N
MW478.34 g/mol
LogP3.54
Rot. Bonds10

About (1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine

(1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine (PubChem CID 5470202) has the molecular formula C20H21Cl2N7O3 and a molecular weight of 478.34 g/mol. Its IUPAC name is (1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine
PubChem CID5470202
Molecular FormulaC20H21Cl2N7O3
Molecular Weight478.34 g/mol
Exact Mass477.11
IUPAC Name(1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine
SMILESCCOc1ccc(N/C(=C(C(/Cl)=C(/Cl)NCCN)\[N+](=O)[O-])n2nnc3ccccc32)cc1
InChIInChI=1S/C20H21Cl2N7O3/c1-2-32-14-9-7-13(8-10-14)25-20(28-16-6-4-3-5-15(16)26-27-28)18(29(30)31)17(21)19(22)24-12-11-23/h3-10,24-25H,2,11-12,23H2,1H3/b19-17+,20-18+
InChIKeyUKVFYPDFKHLLBP-XPWSMXQVSA-N
XLogP3.54
TPSA133.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine (CID 5470202) is (1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine is CCOc1ccc(N/C(=C(C(/Cl)=C(/Cl)NCCN)\[N+](=O)[O-])n2nnc3ccccc32)cc1.
What is the InChIKey of (1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine?
The InChIKey is UKVFYPDFKHLLBP-XPWSMXQVSA-N. The full InChI is InChI=1S/C20H21Cl2N7O3/c1-2-32-14-9-7-13(8-10-14)25-20(28-16-6-4-3-5-15(16)26-27-28)18(29(30)31)17(21)19(22)24-12-11-23/h3-10,24-25H,2,11-12,23H2,1H3/b19-17+,20-18+.
What are the key properties of (1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine?
(1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine has a molecular weight of 478.34 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 5470202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).