1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one

C27H32N4O2 — CID 143723383

IUPAC1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one
SMILES[H]/N=C/c1cc(-n2ccc(OCc3ccccc3)cc2=O)ccc1NCCN1CCCCC1C
InChIInChI=1S/C27H32N4O2/c1-21-7-5-6-14-30(21)16-13-29-26-11-10-24(17-23(26)19-28)31-15-12-25(18-27(31)32)33-20-22-8-3-2-4-9-22/h2-4,8-12,15,17-19,21,28-29H,5-7,13-14,16,20H2,1H3/b28-19+
InChIKeyJRHLCROFTJLIHD-TURZUDJPSA-N
MW444.58 g/mol
LogP4.70
Rot. Bonds9

About 1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one

1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one (PubChem CID 143723383) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one
PubChem CID143723383
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one
SMILES[H]/N=C/c1cc(-n2ccc(OCc3ccccc3)cc2=O)ccc1NCCN1CCCCC1C
InChIInChI=1S/C27H32N4O2/c1-21-7-5-6-14-30(21)16-13-29-26-11-10-24(17-23(26)19-28)31-15-12-25(18-27(31)32)33-20-22-8-3-2-4-9-22/h2-4,8-12,15,17-19,21,28-29H,5-7,13-14,16,20H2,1H3/b28-19+
InChIKeyJRHLCROFTJLIHD-TURZUDJPSA-N
XLogP4.70
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,2-dimethylpropylamino)-3-methanimidoylphenyl]-4-phenylmethoxypyridin-2-one;propane
CID 143751108
1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one
CID 143723336
4-phenylmethoxy-1-[4-(propylamino)phenyl]pyridin-2-one
CID 24780169
3-[(2R)-2-methylpiperidin-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 7337527
1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
CID 90361198
1-[4-[2-(dimethylamino)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one
CID 24780171
1-(4-bromophenyl)-4-phenylmethoxypyridin-2-one
CID 59187025
1-(4-iodo-3-methylphenyl)-4-phenylmethoxypyridin-2-one
CID 143591111
1-[3-methyl-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-4-phenylmethoxypyridin-2-one
CID 25055556
1-[4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl]piperidine-4-carboxamide
CID 24780737
1-[3-methyl-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
CID 69096505
1-(1-methylindazol-5-yl)-4-phenylmethoxypyridin-2-one
CID 143723289

Frequently Asked Questions

What is the IUPAC name of 1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one (CID 143723383) is 1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one is [H]/N=C/c1cc(-n2ccc(OCc3ccccc3)cc2=O)ccc1NCCN1CCCCC1C.
What is the InChIKey of 1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one?
The InChIKey is JRHLCROFTJLIHD-TURZUDJPSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-21-7-5-6-14-30(21)16-13-29-26-11-10-24(17-23(26)19-28)31-15-12-25(18-27(31)32)33-20-22-8-3-2-4-9-22/h2-4,8-12,15,17-19,21,28-29H,5-7,13-14,16,20H2,1H3/b28-19+.
What are the key properties of 1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one?
1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one has a molecular weight of 444.58 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 1-[3-methanimidoyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]phenyl]-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 143723383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).