N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide

C33H40N4O4 — CID 3996341

IUPACN-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NN=Cc2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)cc(OCC)c1OCC
InChIInChI=1S/C33H40N4O4/c1-4-39-28-15-25(16-29(40-5-2)30(28)41-6-3)32(38)35-34-20-26-21-37(27-10-8-7-9-11-27)36-31(26)33-17-22-12-23(18-33)14-24(13-22)19-33/h7-11,15-16,20-24H,4-6,12-14,17-19H2,1-3H3,(H,35,38)
InChIKeyUPGDATWMBHWBRW-UHFFFAOYSA-N
MW556.71 g/mol
LogP6.30
Rot. Bonds11

About N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide

N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide (PubChem CID 3996341) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide
PubChem CID3996341
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC NameN-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NN=Cc2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)cc(OCC)c1OCC
InChIInChI=1S/C33H40N4O4/c1-4-39-28-15-25(16-29(40-5-2)30(28)41-6-3)32(38)35-34-20-26-21-37(27-10-8-7-9-11-27)36-31(26)33-17-22-12-23(18-33)14-24(13-22)19-33/h7-11,15-16,20-24H,4-6,12-14,17-19H2,1-3H3,(H,35,38)
InChIKeyUPGDATWMBHWBRW-UHFFFAOYSA-N
XLogP6.30
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-triethoxy-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]benzamide
CID 5431522
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide
CID 135794969
N-[(2-ethoxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide
CID 4570338
3,4,5-triethoxy-N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]benzamide
CID 41082821
N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3,4,5-triethoxybenzamide
CID 4281813
N-[(2,4-dichlorophenyl)methylideneamino]-3,4,5-triethoxybenzamide
CID 3460491
N-[[3-[(E)-(benzoylhydrazinylidene)methyl]-5-ethoxy-2-hydroxyphenyl]methylideneamino]benzamide
CID 135688471
ethyl (2R)-2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-3-sulfanylpropanoate
CID 19473673
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(2-ethoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 2163591
N-[(2-ethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 690991
1-(1-adamantyl)-3-[(2-ethoxyphenyl)methylideneamino]thiourea
CID 3891990

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide (CID 3996341) is N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NN=Cc2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)cc(OCC)c1OCC.
What is the InChIKey of N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide?
The InChIKey is UPGDATWMBHWBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-4-39-28-15-25(16-29(40-5-2)30(28)41-6-3)32(38)35-34-20-26-21-37(27-10-8-7-9-11-27)36-31(26)33-17-22-12-23(18-33)14-24(13-22)19-33/h7-11,15-16,20-24H,4-6,12-14,17-19H2,1-3H3,(H,35,38).
What are the key properties of N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide?
N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide has a molecular weight of 556.71 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 3996341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).