N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide

C25H29N5O2 — CID 111263779

IUPACN'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H29N5O2/c1-26-25(29-14-11-21(12-15-29)20-5-3-2-4-6-20)28-17-19-7-9-22(10-8-19)24(32)30-16-13-27-23(31)18-30/h2-11H,12-18H2,1H3,(H,26,28)(H,27,31)
InChIKeyIMZUBYYVZGOKPB-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.12
Rot. Bonds4

About N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide

N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide (PubChem CID 111263779) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
PubChem CID111263779
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC NameN'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H29N5O2/c1-26-25(29-14-11-21(12-15-29)20-5-3-2-4-6-20)28-17-19-7-9-22(10-8-19)24(32)30-16-13-27-23(31)18-30/h2-11H,12-18H2,1H3,(H,26,28)(H,27,31)
InChIKeyIMZUBYYVZGOKPB-UHFFFAOYSA-N
XLogP2.12
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724339
ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164689
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263541
N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263113
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111266190
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854734
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111362265
3-(methoxymethyl)-N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143589
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111263131

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide (CID 111263779) is N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide is C/N=C(\NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The InChIKey is IMZUBYYVZGOKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-26-25(29-14-11-21(12-15-29)20-5-3-2-4-6-20)28-17-19-7-9-22(10-8-19)24(32)30-16-13-27-23(31)18-30/h2-11H,12-18H2,1H3,(H,26,28)(H,27,31).
What are the key properties of N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide has a molecular weight of 431.54 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide is sourced from PubChem (CID 111263779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).