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

C24H30N4O2 — CID 137161651

IUPAC1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3cccc(C(C)(C)O)c3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C24H30N4O2/c1-16(29)28-13-12-22(26-4)21(15-28)23(25)27-20-10-8-17(9-11-20)18-6-5-7-19(14-18)24(2,3)30/h5-11,14,26,30H,12-13,15H2,1-4H3,(H2,25,27)
InChIKeyUXIRAIAUOFLHBW-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.30
Rot. Bonds5

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

1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137161651) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137161651
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3cccc(C(C)(C)O)c3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C24H30N4O2/c1-16(29)28-13-12-22(26-4)21(15-28)23(25)27-20-10-8-17(9-11-20)18-6-5-7-19(14-18)24(2,3)30/h5-11,14,26,30H,12-13,15H2,1-4H3,(H2,25,27)
InChIKeyUXIRAIAUOFLHBW-UHFFFAOYSA-N
XLogP3.30
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.30
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-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137161651) is 1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2ccc(-c3cccc(C(C)(C)O)c3)cc2)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is UXIRAIAUOFLHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16(29)28-13-12-22(26-4)21(15-28)23(25)27-20-10-8-17(9-11-20)18-6-5-7-19(14-18)24(2,3)30/h5-11,14,26,30H,12-13,15H2,1-4H3,(H2,25,27).
What are the key properties of 1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 406.53 g/mol, XLogP of 3.30, 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-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137161651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).