1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one

C26H31N5O — CID 143723336

IUPAC1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one
SMILES[H]/N=C/c1cc(-n2ccc(CCc3ccccc3)cc2=O)ccc1NCCN1CCNCC1
InChIInChI=1S/C26H31N5O/c27-20-23-19-24(8-9-25(23)29-13-17-30-15-11-28-12-16-30)31-14-10-22(18-26(31)32)7-6-21-4-2-1-3-5-21/h1-5,8-10,14,18-20,27-29H,6-7,11-13,15-17H2/b27-20+
InChIKeyLDTRLIREZNPVOC-NHFJDJAPSA-N
MW429.57 g/mol
LogP2.94
Rot. Bonds9

About 1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one

1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one (PubChem CID 143723336) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one
PubChem CID143723336
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one
SMILES[H]/N=C/c1cc(-n2ccc(CCc3ccccc3)cc2=O)ccc1NCCN1CCNCC1
InChIInChI=1S/C26H31N5O/c27-20-23-19-24(8-9-25(23)29-13-17-30-15-11-28-12-16-30)31-14-10-22(18-26(31)32)7-6-21-4-2-1-3-5-21/h1-5,8-10,14,18-20,27-29H,6-7,11-13,15-17H2/b27-20+
InChIKeyLDTRLIREZNPVOC-NHFJDJAPSA-N
XLogP2.94
TPSA73.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(2-piperazin-1-ylethylamino)quinolin-2-one
CID 81243681
5-[3-methanimidoyl-4-(2-pyrrolidin-1-ylethylamino)phenyl]-2-(5-methyl-2-pyridinyl)furo[3,2-c]pyridin-4-one
CID 143723444
N-benzyl-2-piperazin-1-ylethanamine
CID 14900561
bis(1-(2-phenylethyl)piperazine);dihydrochloride
CID 102602644
1-phenyl-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 43599791
N-benzyl-2-(1,4-diazepan-1-yl)ethanamine
CID 62833127
1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane
CID 137439180
2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline
CID 115230289
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439
1-(2-phenylethyl)-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine
CID 134565672
3-[(2,2-dimethylpropanoylamino)methyl]-N-(2-piperazin-1-ylethyl)benzamide
CID 138647753
2,2-dimethyl-3-phenyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446443

Frequently Asked Questions

What is the IUPAC name of 1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one?
The IUPAC name of 1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one (CID 143723336) is 1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one.
What is the SMILES notation for 1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one?
The canonical SMILES for 1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one is [H]/N=C/c1cc(-n2ccc(CCc3ccccc3)cc2=O)ccc1NCCN1CCNCC1.
What is the InChIKey of 1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one?
The InChIKey is LDTRLIREZNPVOC-NHFJDJAPSA-N. The full InChI is InChI=1S/C26H31N5O/c27-20-23-19-24(8-9-25(23)29-13-17-30-15-11-28-12-16-30)31-14-10-22(18-26(31)32)7-6-21-4-2-1-3-5-21/h1-5,8-10,14,18-20,27-29H,6-7,11-13,15-17H2/b27-20+.
What are the key properties of 1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one?
1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one has a molecular weight of 429.57 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methanimidoyl-4-(2-piperazin-1-ylethylamino)phenyl]-4-(2-phenylethyl)pyridin-2-one is sourced from PubChem (CID 143723336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).