N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide

C23H24Cl2N6O3 — CID 157374982

IUPACN-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide
SMILES[H]/N=C/C(NC(=O)c1c(Cl)cccc1Cl)=C(N)C(=O)Nc1ccc(NC(=O)/C=C/CN(C)C)cc1
InChIInChI=1S/C23H24Cl2N6O3/c1-31(2)12-4-7-19(32)28-14-8-10-15(11-9-14)29-23(34)21(27)18(13-26)30-22(33)20-16(24)5-3-6-17(20)25/h3-11,13,26H,12,27H2,1-2H3,(H,28,32)(H,29,34)(H,30,33)/b7-4+,21-18?,26-13+
InChIKeySVIMPMKZHSJQAQ-ZVSHYENASA-N
MW503.39 g/mol
LogP3.24
Rot. Bonds9

About N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide

N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide (PubChem CID 157374982) has the molecular formula C23H24Cl2N6O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide
PubChem CID157374982
Molecular FormulaC23H24Cl2N6O3
Molecular Weight503.39 g/mol
Exact Mass502.13
IUPAC NameN-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide
SMILES[H]/N=C/C(NC(=O)c1c(Cl)cccc1Cl)=C(N)C(=O)Nc1ccc(NC(=O)/C=C/CN(C)C)cc1
InChIInChI=1S/C23H24Cl2N6O3/c1-31(2)12-4-7-19(32)28-14-8-10-15(11-9-14)29-23(34)21(27)18(13-26)30-22(33)20-16(24)5-3-6-17(20)25/h3-11,13,26H,12,27H2,1-2H3,(H,28,32)(H,29,34)(H,30,33)/b7-4+,21-18?,26-13+
InChIKeySVIMPMKZHSJQAQ-ZVSHYENASA-N
XLogP3.24
TPSA140.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide?
The IUPAC name of N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide (CID 157374982) is N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide.
What is the SMILES notation for N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide?
The canonical SMILES for N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide is [H]/N=C/C(NC(=O)c1c(Cl)cccc1Cl)=C(N)C(=O)Nc1ccc(NC(=O)/C=C/CN(C)C)cc1.
What is the InChIKey of N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide?
The InChIKey is SVIMPMKZHSJQAQ-ZVSHYENASA-N. The full InChI is InChI=1S/C23H24Cl2N6O3/c1-31(2)12-4-7-19(32)28-14-8-10-15(11-9-14)29-23(34)21(27)18(13-26)30-22(33)20-16(24)5-3-6-17(20)25/h3-11,13,26H,12,27H2,1-2H3,(H,28,32)(H,29,34)(H,30,33)/b7-4+,21-18?,26-13+.
What are the key properties of N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide?
N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide has a molecular weight of 503.39 g/mol, XLogP of 3.24, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide is sourced from PubChem (CID 157374982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).