N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide

C21H23ClN4O3 — CID 87637411

IUPACN-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide
SMILESO=C(/C=C/c1cnc(Nc2cccc(NC(=O)C3CCCCC3)c2)c(Cl)c1)NO
InChIInChI=1S/C21H23ClN4O3/c22-18-11-14(9-10-19(27)26-29)13-23-20(18)24-16-7-4-8-17(12-16)25-21(28)15-5-2-1-3-6-15/h4,7-13,15,29H,1-3,5-6H2,(H,23,24)(H,25,28)(H,26,27)/b10-9+
InChIKeyNDCBUHHPKODWDX-MDZDMXLPSA-N
MW414.89 g/mol
LogP4.52
Rot. Bonds6

About N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide

N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide (PubChem CID 87637411) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide
PubChem CID87637411
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC NameN-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide
SMILESO=C(/C=C/c1cnc(Nc2cccc(NC(=O)C3CCCCC3)c2)c(Cl)c1)NO
InChIInChI=1S/C21H23ClN4O3/c22-18-11-14(9-10-19(27)26-29)13-23-20(18)24-16-7-4-8-17(12-16)25-21(28)15-5-2-1-3-6-15/h4,7-13,15,29H,1-3,5-6H2,(H,23,24)(H,25,28)(H,26,27)/b10-9+
InChIKeyNDCBUHHPKODWDX-MDZDMXLPSA-N
XLogP4.52
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide
CID 90802050
N-[2-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]ethyl]cyclohexanecarboxamide
CID 24988994
3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90979276
3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91274458
3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173124902
3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173125303
N-[3-[[3-(3-methylphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866422
N-[3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535568
(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
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
N-[3-[[3-(4-ethoxyphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866423

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide (CID 87637411) is N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide is O=C(/C=C/c1cnc(Nc2cccc(NC(=O)C3CCCCC3)c2)c(Cl)c1)NO.
What is the InChIKey of N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide?
The InChIKey is NDCBUHHPKODWDX-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c22-18-11-14(9-10-19(27)26-29)13-23-20(18)24-16-7-4-8-17(12-16)25-21(28)15-5-2-1-3-6-15/h4,7-13,15,29H,1-3,5-6H2,(H,23,24)(H,25,28)(H,26,27)/b10-9+.
What are the key properties of N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide?
N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide has a molecular weight of 414.89 g/mol, XLogP of 4.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-chloro-5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 87637411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).