1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol

C22H23N5O3 — CID 70574818

IUPAC1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol
SMILESC=CC(O)N(c1ccccc1)c1nc(OC)nc(N(c2ccccc2)C(O)C=C)n1
InChIInChI=1S/C22H23N5O3/c1-4-18(28)26(16-12-8-6-9-13-16)20-23-21(25-22(24-20)30-3)27(19(29)5-2)17-14-10-7-11-15-17/h4-15,18-19,28-29H,1-2H2,3H3
InChIKeyXAZBSZKRHOFLGP-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.17
Rot. Bonds9

About 1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol

1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol (PubChem CID 70574818) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol
PubChem CID70574818
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol
SMILESC=CC(O)N(c1ccccc1)c1nc(OC)nc(N(c2ccccc2)C(O)C=C)n1
InChIInChI=1S/C22H23N5O3/c1-4-18(28)26(16-12-8-6-9-13-16)20-23-21(25-22(24-20)30-3)27(19(29)5-2)17-14-10-7-11-15-17/h4-15,18-19,28-29H,1-2H2,3H3
InChIKeyXAZBSZKRHOFLGP-UHFFFAOYSA-N
XLogP3.17
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol?
The IUPAC name of 1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol (CID 70574818) is 1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol.
What is the SMILES notation for 1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol?
The canonical SMILES for 1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol is C=CC(O)N(c1ccccc1)c1nc(OC)nc(N(c2ccccc2)C(O)C=C)n1.
What is the InChIKey of 1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol?
The InChIKey is XAZBSZKRHOFLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-4-18(28)26(16-12-8-6-9-13-16)20-23-21(25-22(24-20)30-3)27(19(29)5-2)17-14-10-7-11-15-17/h4-15,18-19,28-29H,1-2H2,3H3.
What are the key properties of 1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol?
1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol has a molecular weight of 405.46 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-[4-[N-(1-hydroxyprop-2-enyl)anilino]-6-methoxy-1,3,5-triazin-2-yl]anilino)prop-2-en-1-ol is sourced from PubChem (CID 70574818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).