4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide

C23H21N5O3 — CID 135404951

IUPAC4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccnc(C(N)=O)c3)cc2)c1
InChIInChI=1S/C23H21N5O3/c24-21(25)18-7-8-20(29)17(12-18)2-1-10-28-23(31)15-5-3-14(4-6-15)16-9-11-27-19(13-16)22(26)30/h1-9,11-13,29H,10H2,(H3,24,25)(H2,26,30)(H,28,31)/b2-1+
InChIKeyVSHBEBIVNLJTGI-OWOJBTEDSA-N
MW415.45 g/mol
LogP2.28
Rot. Bonds7

About 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide

4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide (PubChem CID 135404951) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide
PubChem CID135404951
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccnc(C(N)=O)c3)cc2)c1
InChIInChI=1S/C23H21N5O3/c24-21(25)18-7-8-20(29)17(12-18)2-1-10-28-23(31)15-5-3-14(4-6-15)16-9-11-27-19(13-16)22(26)30/h1-9,11-13,29H,10H2,(H3,24,25)(H2,26,30)(H,28,31)/b2-1+
InChIKeyVSHBEBIVNLJTGI-OWOJBTEDSA-N
XLogP2.28
TPSA155.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

GR-55562
CID 128018
2-hydroxy-N-((pyridin-2-yl)methyl)benzamide
CID 778091
6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl-[3,3'-bipyridine]-6-carboxamide
CID 122531750
3-(2-hydroxy-5-methylphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 2965131
3'-hydroxy-N-[4-(3-pyridinyl)butyl][1,1'-biphenyl]-4-carboxamide
CID 14570085
4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]benzamide
CID 89642036
N-[(3-hydroxyphenyl)methyl]-4-pyridin-4-ylbenzamide
CID 134475022
N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-5-pyridin-2-ylthiophene-2-carboxamide
CID 136058174
N-[(E)-3-(5-Carbamimidoyl-2-hydroxy-phenyl)-allyl]-4-(3H-imidazol-4-yl)-benzamide
CID 136058188
N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
CID 135862882
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
CID 135862885
N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxyphenyl)pyridine-2-carboxamide
CID 135862889

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide (CID 135404951) is 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide is [H]/N=C(\N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccnc(C(N)=O)c3)cc2)c1.
What is the InChIKey of 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide?
The InChIKey is VSHBEBIVNLJTGI-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H21N5O3/c24-21(25)18-7-8-20(29)17(12-18)2-1-10-28-23(31)15-5-3-14(4-6-15)16-9-11-27-19(13-16)22(26)30/h1-9,11-13,29H,10H2,(H3,24,25)(H2,26,30)(H,28,31)/b2-1+.
What are the key properties of 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide?
4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]carbamoyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 135404951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).