N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide

C28H32N4O4 — CID 142687471

IUPACN-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide
SMILESCN1CCN(CCNC(=O)/C(=C/c2ccc(C(=O)NO)cc2)COc2cccc3ccccc23)CC1
InChIInChI=1S/C28H32N4O4/c1-31-15-17-32(18-16-31)14-13-29-27(33)24(19-21-9-11-23(12-10-21)28(34)30-35)20-36-26-8-4-6-22-5-2-3-7-25(22)26/h2-12,19,35H,13-18,20H2,1H3,(H,29,33)(H,30,34)/b24-19+
InChIKeyYZVOIKZWNNMLAZ-LYBHJNIJSA-N
MW488.59 g/mol
LogP2.78
Rot. Bonds9

About N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide

N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide (PubChem CID 142687471) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide
PubChem CID142687471
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC NameN-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide
SMILESCN1CCN(CCNC(=O)/C(=C/c2ccc(C(=O)NO)cc2)COc2cccc3ccccc23)CC1
InChIInChI=1S/C28H32N4O4/c1-31-15-17-32(18-16-31)14-13-29-27(33)24(19-21-9-11-23(12-10-21)28(34)30-35)20-36-26-8-4-6-22-5-2-3-7-25(22)26/h2-12,19,35H,13-18,20H2,1H3,(H,29,33)(H,30,34)/b24-19+
InChIKeyYZVOIKZWNNMLAZ-LYBHJNIJSA-N
XLogP2.78
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.78
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

N-hydroxy-4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzamide
CID 142687448
N-hydroxy-4-[(E)-3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide
CID 24898347
methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate
CID 66987062
4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 118339112
N-hydroxy-4-[(E)-2-[(2-methoxyethylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzamide
CID 87225914
4-[3-(4-tert-butylanilino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoic acid
CID 142672562
(E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
CID 141170930
4-[(Z)-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-hydroxybenzamide
CID 24896815
methyl 4-[(E)-3-(furan-2-ylmethylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate
CID 66986986
4-[2-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-hydroxybenzamide
CID 74349235
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 39963323
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-naphthalen-1-yloxybutanamide
CID 60514201

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide (CID 142687471) is N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide is CN1CCN(CCNC(=O)/C(=C/c2ccc(C(=O)NO)cc2)COc2cccc3ccccc23)CC1.
What is the InChIKey of N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide?
The InChIKey is YZVOIKZWNNMLAZ-LYBHJNIJSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-31-15-17-32(18-16-31)14-13-29-27(33)24(19-21-9-11-23(12-10-21)28(34)30-35)20-36-26-8-4-6-22-5-2-3-7-25(22)26/h2-12,19,35H,13-18,20H2,1H3,(H,29,33)(H,30,34)/b24-19+.
What are the key properties of N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide?
N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide has a molecular weight of 488.59 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 142687471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).