but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane

C23H30ClN5O3 — CID 142083466

IUPACbut-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane
SMILESCC.CC/C=C/C(=O)Nc1ccc(O)cc1C(=O)Nc1ccc(Cl)cn1.[H]/N=C(/N)CC=C
InChIInChI=1S/C17H16ClN3O3.C4H8N2.C2H6/c1-2-3-4-16(23)20-14-7-6-12(22)9-13(14)17(24)21-15-8-5-11(18)10-19-15;1-2-3-4(5)6;1-2/h3-10,22H,2H2,1H3,(H,20,23)(H,19,21,24);2H,1,3H2,(H3,5,6);1-2H3/b4-3+;;
InChIKeyYPBTXISTUKYTQK-CZEFNJPISA-N
MW459.98 g/mol
LogP5.12
Rot. Bonds7

About but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane

but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane (PubChem CID 142083466) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane.

Molecular Properties

Compound Namebut-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane
PubChem CID142083466
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC Namebut-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane
SMILESCC.CC/C=C/C(=O)Nc1ccc(O)cc1C(=O)Nc1ccc(Cl)cn1.[H]/N=C(/N)CC=C
InChIInChI=1S/C17H16ClN3O3.C4H8N2.C2H6/c1-2-3-4-16(23)20-14-7-6-12(22)9-13(14)17(24)21-15-8-5-11(18)10-19-15;1-2-3-4(5)6;1-2/h3-10,22H,2H2,1H3,(H,20,23)(H,19,21,24);2H,1,3H2,(H3,5,6);1-2H3/b4-3+;;
InChIKeyYPBTXISTUKYTQK-CZEFNJPISA-N
XLogP5.12
TPSA141.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[(2E)-penta-2,4-dienoyl]amino]benzamide
CID 142083271
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 44565603
N-(5-chloro-2-pyridinyl)-2-(ethylamino)-5-methylbenzamide
CID 62508806
5-chloro-N-(5-chloro-2-pyridinyl)-2-hydrazinylbenzamide
CID 55051225
N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 43616360
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]benzamide
CID 18727842
N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylphenyl)methylamino]-5-methylbenzamide
CID 59089759
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 18728123
2-N-(5-chloro-2-pyridinyl)benzene-1,2-dicarboxamide
CID 131737247
N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane
CID 142083552
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid
CID 142083403
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-4-(N-ethyl-N-propylcarbamimidoyl)-2-fluorobenzamide;ethane
CID 142083292

Frequently Asked Questions

What is the IUPAC name of but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane?
The IUPAC name of but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane (CID 142083466) is but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane.
What is the SMILES notation for but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane?
The canonical SMILES for but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane is CC.CC/C=C/C(=O)Nc1ccc(O)cc1C(=O)Nc1ccc(Cl)cn1.[H]/N=C(/N)CC=C.
What is the InChIKey of but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane?
The InChIKey is YPBTXISTUKYTQK-CZEFNJPISA-N. The full InChI is InChI=1S/C17H16ClN3O3.C4H8N2.C2H6/c1-2-3-4-16(23)20-14-7-6-12(22)9-13(14)17(24)21-15-8-5-11(18)10-19-15;1-2-3-4(5)6;1-2/h3-10,22H,2H2,1H3,(H,20,23)(H,19,21,24);2H,1,3H2,(H3,5,6);1-2H3/b4-3+;;.
What are the key properties of but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane?
but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane has a molecular weight of 459.98 g/mol, XLogP of 5.12, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enimidamide;N-(5-chloro-2-pyridinyl)-5-hydroxy-2-[[(E)-pent-2-enoyl]amino]benzamide;ethane is sourced from PubChem (CID 142083466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).