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

C22H26N4O2 — CID 137161585

IUPAC1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3ccc(CO)cc3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C22H26N4O2/c1-15(28)26-12-11-21(24-2)20(13-26)22(23)25-19-9-7-18(8-10-19)17-5-3-16(14-27)4-6-17/h3-10,24,27H,11-14H2,1-2H3,(H2,23,25)
InChIKeyGPOHEHSZAUISOX-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.56
Rot. Bonds5

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

1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137161585) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137161585
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3ccc(CO)cc3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C22H26N4O2/c1-15(28)26-12-11-21(24-2)20(13-26)22(23)25-19-9-7-18(8-10-19)17-5-3-16(14-27)4-6-17/h3-10,24,27H,11-14H2,1-2H3,(H2,23,25)
InChIKeyGPOHEHSZAUISOX-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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Related Compounds

2-(Azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123199880
2-(4-Aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123847379
[4-[4-[[[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]amino]phenyl]phenoxy] thiohypofluorite
CID 178788389
[3-[4-[[[1-acetyl-4-(methylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]amino]phenyl]phenoxy] thiohypofluorite
CID 178787842
3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 52953202
2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide
CID 88989098
3-amino-2-[1-[4-(hydroxymethyl)phenyl]ethenylimino]-3-methylimino-N-phenylpropanamide
CID 90797862
1-acetyl-4-(cyclopropylmethylamino)-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137035256
4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboximidamide
CID 137035267
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093152
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxyethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093156
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-[3-(1-hydroxypropyl)phenyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093159

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137161585) is 1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2ccc(-c3ccc(CO)cc3)cc2)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is GPOHEHSZAUISOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15(28)26-12-11-21(24-2)20(13-26)22(23)25-19-9-7-18(8-10-19)17-5-3-16(14-27)4-6-17/h3-10,24,27H,11-14H2,1-2H3,(H2,23,25).
What are the key properties of 1-acetyl-N'-[4-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-[4-(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-[4-(hydroxymethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137161585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).