(E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide

C25H27N7O2 — CID 58636865

IUPAC(E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide
SMILES[H]/N=C(\N)c1ccc(NCc2cnc(/C=C/C(N)=O)c(OCc3cccc(/C(N)=N/[H])c3)c2C)cc1
InChIInChI=1S/C25H27N7O2/c1-15-19(12-31-20-7-5-17(6-8-20)24(27)28)13-32-21(9-10-22(26)33)23(15)34-14-16-3-2-4-18(11-16)25(29)30/h2-11,13,31H,12,14H2,1H3,(H2,26,33)(H3,27,28)(H3,29,30)/b10-9+
InChIKeyJOYCSNUTDSXFRI-MDZDMXLPSA-N
MW457.54 g/mol
LogP2.65
Rot. Bonds10

About (E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide

(E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide (PubChem CID 58636865) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is (E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide
PubChem CID58636865
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name(E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide
SMILES[H]/N=C(\N)c1ccc(NCc2cnc(/C=C/C(N)=O)c(OCc3cccc(/C(N)=N/[H])c3)c2C)cc1
InChIInChI=1S/C25H27N7O2/c1-15-19(12-31-20-7-5-17(6-8-20)24(27)28)13-32-21(9-10-22(26)33)23(15)34-14-16-3-2-4-18(11-16)25(29)30/h2-11,13,31H,12,14H2,1H3,(H2,26,33)(H3,27,28)(H3,29,30)/b10-9+
InChIKeyJOYCSNUTDSXFRI-MDZDMXLPSA-N
XLogP2.65
TPSA176.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile
CID 159078464
4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
CID 158846449
3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
CID 61218400
3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide
CID 73353685
6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid
CID 158590534
N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
CID 58899110
4-[(3-carbamimidoylphenyl)methoxy]-3,5-dichlorobenzenecarboximidamide
CID 73355195
3-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 58636840
4-[[3-[[4-(N'-methylcarbamimidoyl)anilino]methyl]phenyl]methylamino]benzenecarboximidamide
CID 58652724
3-[(tert-butylamino)methyl]benzenecarboximidamide
CID 163795813
3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide
CID 63216529

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide (CID 58636865) is (E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide is [H]/N=C(\N)c1ccc(NCc2cnc(/C=C/C(N)=O)c(OCc3cccc(/C(N)=N/[H])c3)c2C)cc1.
What is the InChIKey of (E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide?
The InChIKey is JOYCSNUTDSXFRI-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-15-19(12-31-20-7-5-17(6-8-20)24(27)28)13-32-21(9-10-22(26)33)23(15)34-14-16-3-2-4-18(11-16)25(29)30/h2-11,13,31H,12,14H2,1H3,(H2,26,33)(H3,27,28)(H3,29,30)/b10-9+.
What are the key properties of (E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide?
(E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide has a molecular weight of 457.54 g/mol, XLogP of 2.65, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 58636865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).