4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide

C32H37N3O5 — CID 87580830

IUPAC4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide
SMILESCN(C(=O)/C(=C/c1ccc(C(=O)NOC2CCCCO2)cc1)COc1cccc2ccccc12)C1CCNCC1
InChIInChI=1S/C32H37N3O5/c1-35(27-16-18-33-19-17-27)32(37)26(22-39-29-10-6-8-24-7-2-3-9-28(24)29)21-23-12-14-25(15-13-23)31(36)34-40-30-11-4-5-20-38-30/h2-3,6-10,12-15,21,27,30,33H,4-5,11,16-20,22H2,1H3,(H,34,36)/b26-21+
InChIKeyKBCJVZGGMWUNSI-YYADALCUSA-N
MW543.66 g/mol
LogP4.70
Rot. Bonds9

About 4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide

4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide (PubChem CID 87580830) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is 4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

Compound Name4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide
PubChem CID87580830
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide
SMILESCN(C(=O)/C(=C/c1ccc(C(=O)NOC2CCCCO2)cc1)COc1cccc2ccccc12)C1CCNCC1
InChIInChI=1S/C32H37N3O5/c1-35(27-16-18-33-19-17-27)32(37)26(22-39-29-10-6-8-24-7-2-3-9-28(24)29)21-23-12-14-25(15-13-23)31(36)34-40-30-11-4-5-20-38-30/h2-3,6-10,12-15,21,27,30,33H,4-5,11,16-20,22H2,1H3,(H,34,36)/b26-21+
InChIKeyKBCJVZGGMWUNSI-YYADALCUSA-N
XLogP4.70
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 91437056
4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 118339112
(1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid
CID 173036420
4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 87225916
4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 87225943
(E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87226114
N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 90699569
2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(oxolan-2-ylmethyl)oct-2-enediamide
CID 154240351
ethyl (E)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enoate
CID 142704315
(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide
CID 87587419
(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225890
(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225883

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide?
The IUPAC name of 4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide (CID 87580830) is 4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide.
What is the SMILES notation for 4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide?
The canonical SMILES for 4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide is CN(C(=O)/C(=C/c1ccc(C(=O)NOC2CCCCO2)cc1)COc1cccc2ccccc12)C1CCNCC1.
What is the InChIKey of 4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide?
The InChIKey is KBCJVZGGMWUNSI-YYADALCUSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-35(27-16-18-33-19-17-27)32(37)26(22-39-29-10-6-8-24-7-2-3-9-28(24)29)21-23-12-14-25(15-13-23)31(36)34-40-30-11-4-5-20-38-30/h2-3,6-10,12-15,21,27,30,33H,4-5,11,16-20,22H2,1H3,(H,34,36)/b26-21+.
What are the key properties of 4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide?
4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 543.66 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 87580830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).