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

C22H24Cl2N6O3 — CID 6310521

IUPAC(1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine
SMILESCCOc1ccc(N/C(=C(C(/Cl)=C(\Cl)N(CC)CC)\[N+](=O)[O-])n2nnc3ccccc32)cc1
InChIInChI=1S/C22H24Cl2N6O3/c1-4-28(5-2)21(24)19(23)20(30(31)32)22(25-15-11-13-16(14-12-15)33-6-3)29-18-10-8-7-9-17(18)26-27-29/h7-14,25H,4-6H2,1-3H3/b21-19-,22-20+
InChIKeyQNHIQUNACJPXIS-OLAQIDGISA-N
MW491.38 g/mol
LogP5.33
Rot. Bonds10

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

(1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine (PubChem CID 6310521) has the molecular formula C22H24Cl2N6O3 and a molecular weight of 491.38 g/mol. Its IUPAC name is (1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine
PubChem CID6310521
Molecular FormulaC22H24Cl2N6O3
Molecular Weight491.38 g/mol
Exact Mass490.13
IUPAC Name(1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine
SMILESCCOc1ccc(N/C(=C(C(/Cl)=C(\Cl)N(CC)CC)\[N+](=O)[O-])n2nnc3ccccc32)cc1
InChIInChI=1S/C22H24Cl2N6O3/c1-4-28(5-2)21(24)19(23)20(30(31)32)22(25-15-11-13-16(14-12-15)33-6-3)29-18-10-8-7-9-17(18)26-27-29/h7-14,25H,4-6H2,1-3H3/b21-19-,22-20+
InChIKeyQNHIQUNACJPXIS-OLAQIDGISA-N
XLogP5.33
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

(1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine
CID 15420884
N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline
CID 98467471
N-(4-methoxyphenyl)benzotriazole-1-carboxamide
CID 87105229
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8618020
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
benzotriazol-1-yl-(2-ethoxyphenyl)methanone
CID 3418628
3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea
CID 23855801
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
3-N-(4-ethoxyphenyl)-1-N,1-N-diethylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109070935
4-[[2-(6-chlorobenzotriazol-1-yl)oxyacetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 26054829
1-N-(4-ethoxyphenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048413
1-ethoxy-4-(2-nitro-2-phenylethenyl)benzene
CID 76948521

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine (CID 6310521) is (1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine is CCOc1ccc(N/C(=C(C(/Cl)=C(\Cl)N(CC)CC)\[N+](=O)[O-])n2nnc3ccccc32)cc1.
What is the InChIKey of (1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine?
The InChIKey is QNHIQUNACJPXIS-OLAQIDGISA-N. The full InChI is InChI=1S/C22H24Cl2N6O3/c1-4-28(5-2)21(24)19(23)20(30(31)32)22(25-15-11-13-16(14-12-15)33-6-3)29-18-10-8-7-9-17(18)26-27-29/h7-14,25H,4-6H2,1-3H3/b21-19-,22-20+.
What are the key properties of (1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine?
(1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine has a molecular weight of 491.38 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-(benzotriazol-1-yl)-3,4-dichloro-N-(4-ethoxyphenyl)-N',N'-diethyl-2-nitrobuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 6310521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).