N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide

C26H28N2O3 — CID 163218011

IUPACN-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide
SMILESC=CCc1cc(/C=N/NC(=O)c2cc(C)c3cccc(C(C)C)cc2-3)c(O)c(OC)c1
InChIInChI=1S/C26H28N2O3/c1-6-8-18-12-20(25(29)24(13-18)31-5)15-27-28-26(30)23-11-17(4)21-10-7-9-19(16(2)3)14-22(21)23/h6-7,9-16,29H,1,8H2,2-5H3,(H,28,30)/b27-15+
InChIKeyRSAKMQDVHLOCBR-JFLMPSFJSA-N
MW416.52 g/mol
LogP5.43
Rot. Bonds7

About N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide

N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide (PubChem CID 163218011) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide
PubChem CID163218011
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC NameN-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide
SMILESC=CCc1cc(/C=N/NC(=O)c2cc(C)c3cccc(C(C)C)cc2-3)c(O)c(OC)c1
InChIInChI=1S/C26H28N2O3/c1-6-8-18-12-20(25(29)24(13-18)31-5)15-27-28-26(30)23-11-17(4)21-10-7-9-19(16(2)3)14-22(21)23/h6-7,9-16,29H,1,8H2,2-5H3,(H,28,30)/b27-15+
InChIKeyRSAKMQDVHLOCBR-JFLMPSFJSA-N
XLogP5.43
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide
CID 163218022
2-bromo-N-[(Z)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide
CID 139343121
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-methoxybenzamide
CID 5056113
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-methoxybenzamide
CID 135472749
5-chloro-2-hydroxy-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 5044456
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 3632483
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 135717463
2-amino-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136926350
2-amino-3,5-dibromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135606860
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-methylbenzamide
CID 135720024
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide (CID 163218011) is N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide is C=CCc1cc(/C=N/NC(=O)c2cc(C)c3cccc(C(C)C)cc2-3)c(O)c(OC)c1.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide?
The InChIKey is RSAKMQDVHLOCBR-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-6-8-18-12-20(25(29)24(13-18)31-5)15-27-28-26(30)23-11-17(4)21-10-7-9-19(16(2)3)14-22(21)23/h6-7,9-16,29H,1,8H2,2-5H3,(H,28,30)/b27-15+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide?
N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-3-methyl-7-propan-2-ylazulene-1-carboxamide is sourced from PubChem (CID 163218011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).