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

C27H29N5O3 — CID 11167336

IUPACN-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide
SMILESO=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCN(Cc4ccccn4)CC3)cc2)cc1)NO
InChIInChI=1S/C27H29N5O3/c33-26(30-35)13-8-21-4-6-22(7-5-21)19-29-27(34)23-9-11-25(12-10-23)32-17-15-31(16-18-32)20-24-3-1-2-14-28-24/h1-14,35H,15-20H2,(H,29,34)(H,30,33)/b13-8+
InChIKeyZMDUGCDGNNMDNS-MDWZMJQESA-N
MW471.56 g/mol
LogP2.85
Rot. Bonds8

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

N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide (PubChem CID 11167336) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide
PubChem CID11167336
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC NameN-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide
SMILESO=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCN(Cc4ccccn4)CC3)cc2)cc1)NO
InChIInChI=1S/C27H29N5O3/c33-26(30-35)13-8-21-4-6-22(7-5-21)19-29-27(34)23-9-11-25(12-10-23)32-17-15-31(16-18-32)20-24-3-1-2-14-28-24/h1-14,35H,15-20H2,(H,29,34)(H,30,33)/b13-8+
InChIKeyZMDUGCDGNNMDNS-MDWZMJQESA-N
XLogP2.85
TPSA97.80 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 ≤ 52.85
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

4-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46055500
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
(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
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46043442
5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 42850938
(E)-3-[6-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 25205223
3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 74428358
4-(4-methylpiperidin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 46977137

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide?
The IUPAC name of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide (CID 11167336) is N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide.
What is the SMILES notation for N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide?
The canonical SMILES for N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide is O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCN(Cc4ccccn4)CC3)cc2)cc1)NO.
What is the InChIKey of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide?
The InChIKey is ZMDUGCDGNNMDNS-MDWZMJQESA-N. The full InChI is InChI=1S/C27H29N5O3/c33-26(30-35)13-8-21-4-6-22(7-5-21)19-29-27(34)23-9-11-25(12-10-23)32-17-15-31(16-18-32)20-24-3-1-2-14-28-24/h1-14,35H,15-20H2,(H,29,34)(H,30,33)/b13-8+.
What are the key properties of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide?
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide has a molecular weight of 471.56 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 11167336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).