(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide

C20H19Cl2N3O4 — CID 26730414

IUPAC(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19Cl2N3O4/c1-2-11-24(13-19(26)23-17-12-15(21)8-9-16(17)22)20(27)10-7-14-5-3-4-6-18(14)25(28)29/h3-10,12H,2,11,13H2,1H3,(H,23,26)/b10-7+
InChIKeySQNADOCRXOFMGE-JXMROGBWSA-N
MW436.30 g/mol
LogP4.79
Rot. Bonds8

About (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide

(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide (PubChem CID 26730414) has the molecular formula C20H19Cl2N3O4 and a molecular weight of 436.30 g/mol. Its IUPAC name is (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide
PubChem CID26730414
Molecular FormulaC20H19Cl2N3O4
Molecular Weight436.30 g/mol
Exact Mass435.08
IUPAC Name(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19Cl2N3O4/c1-2-11-24(13-19(26)23-17-12-15(21)8-9-16(17)22)20(27)10-7-14-5-3-4-6-18(14)25(28)29/h3-10,12H,2,11,13H2,1H3,(H,23,26)/b10-7+
InChIKeySQNADOCRXOFMGE-JXMROGBWSA-N
XLogP4.79
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-2-ylprop-2-enamide
CID 2554994
N-(2,5-dichlorophenyl)-2-[(2-methyl-6-nitrophenyl)sulfonyl-propylamino]acetamide
CID 60538409
3-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylbenzamide
CID 7930247
2-[(2-chloroacetyl)-propylamino]-N-(2,5-dichlorophenyl)acetamide
CID 2452334
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide
CID 112789979
(E)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 9417737
(E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 31974336
(E)-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propyl-3-pyridin-4-ylprop-2-enamide
CID 60553668
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylhexanamide
CID 55328661
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543754
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 42977412
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 7696648

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide?
The IUPAC name of (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide (CID 26730414) is (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide is CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide?
The InChIKey is SQNADOCRXOFMGE-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4/c1-2-11-24(13-19(26)23-17-12-15(21)8-9-16(17)22)20(27)10-7-14-5-3-4-6-18(14)25(28)29/h3-10,12H,2,11,13H2,1H3,(H,23,26)/b10-7+.
What are the key properties of (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide?
(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide has a molecular weight of 436.30 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide is sourced from PubChem (CID 26730414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).