4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide

C17H16Cl2N4O3 — CID 74380686

IUPAC4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide
SMILESO=C(C=Cc1cnc(NCCNC(=O)c2ccc(Cl)cc2)c(Cl)c1)NO
InChIInChI=1S/C17H16Cl2N4O3/c18-13-4-2-12(3-5-13)17(25)21-8-7-20-16-14(19)9-11(10-22-16)1-6-15(24)23-26/h1-6,9-10,26H,7-8H2,(H,20,22)(H,21,25)(H,23,24)
InChIKeyHUBCZQUAHLUBQM-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.75
Rot. Bonds7

About 4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide

4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide (PubChem CID 74380686) has the molecular formula C17H16Cl2N4O3 and a molecular weight of 395.25 g/mol. Its IUPAC name is 4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide
PubChem CID74380686
Molecular FormulaC17H16Cl2N4O3
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Name4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide
SMILESO=C(C=Cc1cnc(NCCNC(=O)c2ccc(Cl)cc2)c(Cl)c1)NO
InChIInChI=1S/C17H16Cl2N4O3/c18-13-4-2-12(3-5-13)17(25)21-8-7-20-16-14(19)9-11(10-22-16)1-6-15(24)23-26/h1-6,9-10,26H,7-8H2,(H,20,22)(H,21,25)(H,23,24)
InChIKeyHUBCZQUAHLUBQM-UHFFFAOYSA-N
XLogP2.75
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]cyclohexanecarboxamide
CID 24988994
3-[5-chloro-6-[[3-(4-methylpiperidin-1-yl)-3-oxopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 74380821
N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide
CID 35004982
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
CID 39580126
N-[2-[(3-bromo-5-chloro-2-pyridinyl)amino]ethyl]-4-methylbenzamide
CID 114835711
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-6-(dimethylamino)pyridine-3-carboxamide
CID 86991618
(E)-3-[5-chloro-6-[[(3R)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636106
(E)-3-[5-chloro-6-(2-methoxyethylamino)-3-pyridinyl]prop-2-enoic acid
CID 59242484
(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636945
3-[6-[(1-benzoylpiperidin-4-yl)amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90967564
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90712877

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide (CID 74380686) is 4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide is O=C(C=Cc1cnc(NCCNC(=O)c2ccc(Cl)cc2)c(Cl)c1)NO.
What is the InChIKey of 4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide?
The InChIKey is HUBCZQUAHLUBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3/c18-13-4-2-12(3-5-13)17(25)21-8-7-20-16-14(19)9-11(10-22-16)1-6-15(24)23-26/h1-6,9-10,26H,7-8H2,(H,20,22)(H,21,25)(H,23,24).
What are the key properties of 4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide?
4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide has a molecular weight of 395.25 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[3-chloro-5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]benzamide is sourced from PubChem (CID 74380686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).