1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C22H26N4O2 — CID 137161591

IUPAC1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3cccc(CO)c3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C22H26N4O2/c1-15(28)26-11-10-21(24-2)20(13-26)22(23)25-19-8-6-17(7-9-19)18-5-3-4-16(12-18)14-27/h3-9,12,24,27H,10-11,13-14H2,1-2H3,(H2,23,25)
InChIKeyRYFFQFKZOMSSDM-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.56
Rot. Bonds5

About 1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137161591) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137161591
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3cccc(CO)c3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C22H26N4O2/c1-15(28)26-11-10-21(24-2)20(13-26)22(23)25-19-8-6-17(7-9-19)18-5-3-4-16(12-18)14-27/h3-9,12,24,27H,10-11,13-14H2,1-2H3,(H2,23,25)
InChIKeyRYFFQFKZOMSSDM-UHFFFAOYSA-N
XLogP2.56
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137161591) is 1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2ccc(-c3cccc(CO)c3)cc2)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is RYFFQFKZOMSSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15(28)26-11-10-21(24-2)20(13-26)22(23)25-19-8-6-17(7-9-19)18-5-3-4-16(12-18)14-27/h3-9,12,24,27H,10-11,13-14H2,1-2H3,(H2,23,25).
What are the key properties of 1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 378.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[4-[3-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137161591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).