N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide

C27H23N3O3 — CID 129142730

IUPACN-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(-c2c(Oc3ccc(Oc4ccccc4)cc3)ccnc2N)c1
InChIInChI=1S/C27H23N3O3/c1-2-25(31)30-18-19-7-6-8-20(17-19)26-24(15-16-29-27(26)28)33-23-13-11-22(12-14-23)32-21-9-4-3-5-10-21/h2-17H,1,18H2,(H2,28,29)(H,30,31)
InChIKeyOHZCJOIGAHKYJP-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.72
Rot. Bonds8

About N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide

N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide (PubChem CID 129142730) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide
PubChem CID129142730
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC NameN-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(-c2c(Oc3ccc(Oc4ccccc4)cc3)ccnc2N)c1
InChIInChI=1S/C27H23N3O3/c1-2-25(31)30-18-19-7-6-8-20(17-19)26-24(15-16-29-27(26)28)33-23-13-11-22(12-14-23)32-21-9-4-3-5-10-21/h2-17H,1,18H2,(H2,28,29)(H,30,31)
InChIKeyOHZCJOIGAHKYJP-UHFFFAOYSA-N
XLogP5.72
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide
CID 71092945
N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]acetamide
CID 129142524
N-[[3-(2-chlorophenoxy)phenyl]methyl]prop-2-enamide
CID 146095228
N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide
CID 123813703
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide
CID 139018828
3-[(prop-2-enoylamino)methyl]benzamide
CID 61250831
3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
CID 71092919
2-oxo-N-[(4-phenoxyphenyl)methyl]acetamide
CID 115166211
[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid
CID 138682583
N-[[3-(2-amino-4-pyridinyl)phenyl]methyl]acetamide
CID 144513421
3-(8-aminoquinolin-4-yl)oxy-N-benzylbenzamide
CID 155779006
N-[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]prop-2-enamide
CID 89266732

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide (CID 129142730) is N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cccc(-c2c(Oc3ccc(Oc4ccccc4)cc3)ccnc2N)c1.
What is the InChIKey of N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide?
The InChIKey is OHZCJOIGAHKYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-2-25(31)30-18-19-7-6-8-20(17-19)26-24(15-16-29-27(26)28)33-23-13-11-22(12-14-23)32-21-9-4-3-5-10-21/h2-17H,1,18H2,(H2,28,29)(H,30,31).
What are the key properties of N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide?
N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide has a molecular weight of 437.50 g/mol, XLogP of 5.72, 8 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-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 129142730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).