N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide

C25H26N4O5 — CID 67078706

IUPACN-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide
SMILESCOc1cc(C=CC(=O)NCc2ccc(C(=O)Nc3cccnc3N)cc2)cc(OC)c1OC
InChIInChI=1S/C25H26N4O5/c1-32-20-13-17(14-21(33-2)23(20)34-3)8-11-22(30)28-15-16-6-9-18(10-7-16)25(31)29-19-5-4-12-27-24(19)26/h4-14H,15H2,1-3H3,(H2,26,27)(H,28,30)(H,29,31)
InChIKeyOKACDKOBTFDYKJ-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.27
Rot. Bonds9

About N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide

N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide (PubChem CID 67078706) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide
PubChem CID67078706
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC NameN-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide
SMILESCOc1cc(C=CC(=O)NCc2ccc(C(=O)Nc3cccnc3N)cc2)cc(OC)c1OC
InChIInChI=1S/C25H26N4O5/c1-32-20-13-17(14-21(33-2)23(20)34-3)8-11-22(30)28-15-16-6-9-18(10-7-16)25(31)29-19-5-4-12-27-24(19)26/h4-14H,15H2,1-3H3,(H2,26,27)(H,28,30)(H,29,31)
InChIKeyOKACDKOBTFDYKJ-UHFFFAOYSA-N
XLogP3.27
TPSA124.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide
CID 67078369
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 2915510
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 46575969
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 55699325
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27676534
N-[2-[(2-amino-3-pyridinyl)oxymethyl]phenyl]-3,4,5-trimethoxybenzamide
CID 143408158
(E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide
CID 58319426
N-(2-aminophenyl)-3-[4-[(3,4,5-trimethoxyphenoxy)methyl]phenyl]prop-2-enamide
CID 66893923
N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 56516538
N-(2-chloro-3-pyridinyl)-3,4,5-trimethoxybenzamide
CID 3984738

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide?
The IUPAC name of N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide (CID 67078706) is N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide?
The canonical SMILES for N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide is COc1cc(C=CC(=O)NCc2ccc(C(=O)Nc3cccnc3N)cc2)cc(OC)c1OC.
What is the InChIKey of N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide?
The InChIKey is OKACDKOBTFDYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-32-20-13-17(14-21(33-2)23(20)34-3)8-11-22(30)28-15-16-6-9-18(10-7-16)25(31)29-19-5-4-12-27-24(19)26/h4-14H,15H2,1-3H3,(H2,26,27)(H,28,30)(H,29,31).
What are the key properties of N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide?
N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide has a molecular weight of 462.51 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide is sourced from PubChem (CID 67078706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).