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

C23H28N4O2 — CID 137161652

IUPAC1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3cccc(C(C)O)c3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C23H28N4O2/c1-15(28)18-5-4-6-19(13-18)17-7-9-20(10-8-17)26-23(24)21-14-27(16(2)29)12-11-22(21)25-3/h4-10,13,15,25,28H,11-12,14H2,1-3H3,(H2,24,26)
InChIKeyCIIHQCKUHQFISF-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.12
Rot. Bonds5

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

1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137161652) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137161652
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3cccc(C(C)O)c3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C23H28N4O2/c1-15(28)18-5-4-6-19(13-18)17-7-9-20(10-8-17)26-23(24)21-14-27(16(2)29)12-11-22(21)25-3/h4-10,13,15,25,28H,11-12,14H2,1-3H3,(H2,24,26)
InChIKeyCIIHQCKUHQFISF-UHFFFAOYSA-N
XLogP3.12
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.12
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

4-(cyclohexylamino)-N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281911
4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 158823418
1-[3-[(4S)-4-aminopentyl]-5-tert-butylphenyl]-2,2,2-trifluoroethanol;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
CID 160033630
[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
CID 20687276
CID 20687276
CID 91161146
CID 91161146
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-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137161652) is 1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2ccc(-c3cccc(C(C)O)c3)cc2)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is CIIHQCKUHQFISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-15(28)18-5-4-6-19(13-18)17-7-9-20(10-8-17)26-23(24)21-14-27(16(2)29)12-11-22(21)25-3/h4-10,13,15,25,28H,11-12,14H2,1-3H3,(H2,24,26).
What are the key properties of 1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-[3-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 392.50 g/mol, XLogP of 3.12, 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-(1-hydroxyethyl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137161652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).