4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol

C24H33N7O2 — CID 143533349

IUPAC4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol
SMILESC=N/C(=C\C=C/C)CCOc1nc(/C=N/Nc2ccc(O)cc2)nc(N(CCC)CCC)n1
InChIInChI=1S/C24H33N7O2/c1-5-8-9-19(25-4)14-17-33-24-28-22(18-26-30-20-10-12-21(32)13-11-20)27-23(29-24)31(15-6-2)16-7-3/h5,8-13,18,30,32H,4,6-7,14-17H2,1-3H3/b8-5-,19-9-,26-18+
InChIKeySEPOYJINHIKDOU-DVBWSZGXSA-N
MW451.58 g/mol
LogP4.58
Rot. Bonds14

About 4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol

4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol (PubChem CID 143533349) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol.

Molecular Properties

Compound Name4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol
PubChem CID143533349
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol
SMILESC=N/C(=C\C=C/C)CCOc1nc(/C=N/Nc2ccc(O)cc2)nc(N(CCC)CCC)n1
InChIInChI=1S/C24H33N7O2/c1-5-8-9-19(25-4)14-17-33-24-28-22(18-26-30-20-10-12-21(32)13-11-20)27-23(29-24)31(15-6-2)16-7-3/h5,8-13,18,30,32H,4,6-7,14-17H2,1-3H3/b8-5-,19-9-,26-18+
InChIKeySEPOYJINHIKDOU-DVBWSZGXSA-N
XLogP4.58
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol?
The IUPAC name of 4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol (CID 143533349) is 4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol.
What is the SMILES notation for 4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol?
The canonical SMILES for 4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol is C=N/C(=C\C=C/C)CCOc1nc(/C=N/Nc2ccc(O)cc2)nc(N(CCC)CCC)n1.
What is the InChIKey of 4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol?
The InChIKey is SEPOYJINHIKDOU-DVBWSZGXSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-5-8-9-19(25-4)14-17-33-24-28-22(18-26-30-20-10-12-21(32)13-11-20)27-23(29-24)31(15-6-2)16-7-3/h5,8-13,18,30,32H,4,6-7,14-17H2,1-3H3/b8-5-,19-9-,26-18+.
What are the key properties of 4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol?
4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol has a molecular weight of 451.58 g/mol, XLogP of 4.58, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[[4-(dipropylamino)-6-[(3Z,5Z)-3-(methylideneamino)hepta-3,5-dienoxy]-1,3,5-triazin-2-yl]methylidene]hydrazinyl]phenol is sourced from PubChem (CID 143533349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).