N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide

C18H22N2O4 — CID 3713434

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NN=CC2CC3C=CC2C3)cc(OC)c1OC
InChIInChI=1S/C18H22N2O4/c1-22-15-8-13(9-16(23-2)17(15)24-3)18(21)20-19-10-14-7-11-4-5-12(14)6-11/h4-5,8-12,14H,6-7H2,1-3H3,(H,20,21)
InChIKeyXINQVIUHKLFNFP-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.64
Rot. Bonds6

About N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide

N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide (PubChem CID 3713434) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide
PubChem CID3713434
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NN=CC2CC3C=CC2C3)cc(OC)c1OC
InChIInChI=1S/C18H22N2O4/c1-22-15-8-13(9-16(23-2)17(15)24-3)18(21)20-19-10-14-7-11-4-5-12(14)6-11/h4-5,8-12,14H,6-7H2,1-3H3,(H,20,21)
InChIKeyXINQVIUHKLFNFP-UHFFFAOYSA-N
XLogP2.64
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-hydroxybenzamide
CID 40554147
N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-propan-2-ylbenzamide
CID 590348
N,N'-bis[(Z)-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]oxamide
CID 124764212
3,4,5-trimethoxy-N-(propylideneamino)benzamide
CID 3317143
N-[(Z)-2-ethylbutylideneamino]-3,4,5-trimethoxybenzamide
CID 9231940
ethyl N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)carbamate
CID 3286698
3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide
CID 5031020
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 135738409
N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide
CID 7449031
N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide
CID 7308879
N-ethenyl-3,4,5-trimethoxybenzamide
CID 102575963
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 6907854

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide (CID 3713434) is N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NN=CC2CC3C=CC2C3)cc(OC)c1OC.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide?
The InChIKey is XINQVIUHKLFNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-22-15-8-13(9-16(23-2)17(15)24-3)18(21)20-19-10-14-7-11-4-5-12(14)6-11/h4-5,8-12,14H,6-7H2,1-3H3,(H,20,21).
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide?
N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide has a molecular weight of 330.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3713434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).