[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium

C26H27N4O2+ — CID 145368575

IUPAC[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cnccc1[NH2+]C[C@H]1CCCN1C(=O)C=C
InChIInChI=1S/C26H26N4O2/c1-2-25(31)30-16-6-7-20(30)17-29-24-14-15-28-18-23(24)26(27)19-10-12-22(13-11-19)32-21-8-4-3-5-9-21/h2-5,8-15,18,20,27H,1,6-7,16-17H2,(H,28,29)/p+1/b27-26+/t20-/m1/s1
InChIKeyARLYWTISXYCZII-OESNKQGASA-O
MW427.53 g/mol
LogP3.66
Rot. Bonds8

About [3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium

[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium (PubChem CID 145368575) has the molecular formula C26H27N4O2+ and a molecular weight of 427.53 g/mol. Its IUPAC name is [3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium.

Molecular Properties

Compound Name[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
PubChem CID145368575
Molecular FormulaC26H27N4O2+
Molecular Weight427.53 g/mol
Exact Mass427.21
IUPAC Name[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cnccc1[NH2+]C[C@H]1CCCN1C(=O)C=C
InChIInChI=1S/C26H26N4O2/c1-2-25(31)30-16-6-7-20(30)17-29-24-14-15-28-18-23(24)26(27)19-10-12-22(13-11-19)32-21-8-4-3-5-9-21/h2-5,8-15,18,20,27H,1,6-7,16-17H2,(H,28,29)/p+1/b27-26+/t20-/m1/s1
InChIKeyARLYWTISXYCZII-OESNKQGASA-O
XLogP3.66
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368560
1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 130426884
1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426938
1-[3-[[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-ol
CID 166968934
[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium
CID 145368663
3-(4-phenoxybenzenecarboximidoyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]pyridin-4-amine
CID 145368639
1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426838
[(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide
CID 163759598
1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130408963
1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130409158
(1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium
CID 163607342
3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 130426893

Frequently Asked Questions

What is the IUPAC name of [3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium?
The IUPAC name of [3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium (CID 145368575) is [3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium.
What is the SMILES notation for [3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium?
The canonical SMILES for [3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cnccc1[NH2+]C[C@H]1CCCN1C(=O)C=C.
What is the InChIKey of [3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium?
The InChIKey is ARLYWTISXYCZII-OESNKQGASA-O. The full InChI is InChI=1S/C26H26N4O2/c1-2-25(31)30-16-6-7-20(30)17-29-24-14-15-28-18-23(24)26(27)19-10-12-22(13-11-19)32-21-8-4-3-5-9-21/h2-5,8-15,18,20,27H,1,6-7,16-17H2,(H,28,29)/p+1/b27-26+/t20-/m1/s1.
What are the key properties of [3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium?
[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium has a molecular weight of 427.53 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium is sourced from PubChem (CID 145368575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).