2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide

C27H29N5O3 — CID 142678118

IUPAC2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(Cc3cccnc3)CC2)cc1Cc1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C27H29N5O3/c28-27(34)25-9-8-24(32-14-12-31(13-15-32)19-22-2-1-11-29-18-22)17-23(25)16-21-5-3-20(4-6-21)7-10-26(33)30-35/h1-11,17-18,35H,12-16,19H2,(H2,28,34)(H,30,33)
InChIKeyIXKNTTFXFSRYCO-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.61
Rot. Bonds8

About 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide

2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide (PubChem CID 142678118) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide
PubChem CID142678118
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(Cc3cccnc3)CC2)cc1Cc1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C27H29N5O3/c28-27(34)25-9-8-24(32-14-12-31(13-15-32)19-22-2-1-11-29-18-22)17-23(25)16-21-5-3-20(4-6-21)7-10-26(33)30-35/h1-11,17-18,35H,12-16,19H2,(H2,28,34)(H,30,33)
InChIKeyIXKNTTFXFSRYCO-UHFFFAOYSA-N
XLogP2.61
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide
CID 142678121
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 25207493
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate
CID 171051995
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide
CID 11167336
(E)-N-hydroxy-3-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 122514187
(E)-3-[6-[(1-benzylpiperidin-4-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 86603772
(E)-N-hydroxy-3-[4-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 24756560

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide?
The IUPAC name of 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide (CID 142678118) is 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide?
The canonical SMILES for 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(Cc3cccnc3)CC2)cc1Cc1ccc(C=CC(=O)NO)cc1.
What is the InChIKey of 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide?
The InChIKey is IXKNTTFXFSRYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c28-27(34)25-9-8-24(32-14-12-31(13-15-32)19-22-2-1-11-29-18-22)17-23(25)16-21-5-3-20(4-6-21)7-10-26(33)30-35/h1-11,17-18,35H,12-16,19H2,(H2,28,34)(H,30,33).
What are the key properties of 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide?
2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide has a molecular weight of 471.56 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 142678118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).