N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide

C26H30N3O2+ — CID 72986946

IUPACN-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide
SMILESNc1ccc(C=CC(=O)Nc2cc[n+](CC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C26H29N3O2/c27-22-4-1-18(2-5-22)3-6-25(31)28-23-7-9-29(10-8-23)17-24(30)26-14-19-11-20(15-26)13-21(12-19)16-26/h1-10,19-21H,11-17H2,(H2,27,31)/p+1
InChIKeyVMERPNWXLDPGOP-UHFFFAOYSA-O
MW416.55 g/mol
LogP3.99
Rot. Bonds6

About N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide

N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide (PubChem CID 72986946) has the molecular formula C26H30N3O2+ and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide
PubChem CID72986946
Molecular FormulaC26H30N3O2+
Molecular Weight416.55 g/mol
Exact Mass416.23
IUPAC NameN-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide
SMILESNc1ccc(C=CC(=O)Nc2cc[n+](CC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C26H29N3O2/c27-22-4-1-18(2-5-22)3-6-25(31)28-23-7-9-29(10-8-23)17-24(30)26-14-19-11-20(15-26)13-21(12-19)16-26/h1-10,19-21H,11-17H2,(H2,27,31)/p+1
InChIKeyVMERPNWXLDPGOP-UHFFFAOYSA-O
XLogP3.99
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 21231451
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
(E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide
CID 73456791
(E)-3-(4-aminophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 84551872
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 118699503
(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 46199541
(E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide
CID 84553975
2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 84552256
2-(1-adamantyl)-N-(4-aminophenyl)acetamide
CID 79987888
(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134
(E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 118699562

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide?
The IUPAC name of N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide (CID 72986946) is N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide.
What is the SMILES notation for N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide?
The canonical SMILES for N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide is Nc1ccc(C=CC(=O)Nc2cc[n+](CC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide?
The InChIKey is VMERPNWXLDPGOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N3O2/c27-22-4-1-18(2-5-22)3-6-25(31)28-23-7-9-29(10-8-23)17-24(30)26-14-19-11-20(15-26)13-21(12-19)16-26/h1-10,19-21H,11-17H2,(H2,27,31)/p+1.
What are the key properties of N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide?
N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide has a molecular weight of 416.55 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide is sourced from PubChem (CID 72986946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).