N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide

C26H23N3O3 — CID 123813703

IUPACN-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(OC3=CCC(Oc4ccccc4)C=C3)ccnc2N)c1
InChIInChI=1S/C26H23N3O3/c1-2-24(30)29-19-8-6-7-18(17-19)25-23(15-16-28-26(25)27)32-22-13-11-21(12-14-22)31-20-9-4-3-5-10-20/h2-11,13-17,21H,1,12H2,(H2,27,28)(H,29,30)
InChIKeyWUKVUPSLTFCYSN-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.13
Rot. Bonds7

About N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide

N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide (PubChem CID 123813703) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide
PubChem CID123813703
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC NameN-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(OC3=CCC(Oc4ccccc4)C=C3)ccnc2N)c1
InChIInChI=1S/C26H23N3O3/c1-2-24(30)29-19-8-6-7-18(17-19)25-23(15-16-28-26(25)27)32-22-13-11-21(12-14-22)31-20-9-4-3-5-10-20/h2-11,13-17,21H,1,12H2,(H2,27,28)(H,29,30)
InChIKeyWUKVUPSLTFCYSN-UHFFFAOYSA-N
XLogP5.13
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide
CID 90209235
N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide
CID 129142730
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
(E)-N-[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]but-2-enamide
CID 71092778
N-[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]prop-2-enamide
CID 89266732
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-(2-phenoxypyrimidin-5-yl)prop-2-enamide
CID 139021184
N-[3-(4-oxoazetidin-2-yl)oxyphenyl]prop-2-enamide
CID 167841322
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid
CID 123706835
N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 24989915
[(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate
CID 59322656

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide (CID 123813703) is N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(OC3=CCC(Oc4ccccc4)C=C3)ccnc2N)c1.
What is the InChIKey of N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide?
The InChIKey is WUKVUPSLTFCYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-2-24(30)29-19-8-6-7-18(17-19)25-23(15-16-28-26(25)27)32-22-13-11-21(12-14-22)31-20-9-4-3-5-10-20/h2-11,13-17,21H,1,12H2,(H2,27,28)(H,29,30).
What are the key properties of N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide?
N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 425.49 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 123813703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).