N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide

C21H30N2O4 — CID 3472561

IUPACN-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NN=CC2CC3CCC2C3)cc(OCC)c1OCC
InChIInChI=1S/C21H30N2O4/c1-4-25-18-11-16(12-19(26-5-2)20(18)27-6-3)21(24)23-22-13-17-10-14-7-8-15(17)9-14/h11-15,17H,4-10H2,1-3H3,(H,23,24)
InChIKeyLNYRLVCCTGJJQE-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.03
Rot. Bonds9

About N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide

N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide (PubChem CID 3472561) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide
PubChem CID3472561
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NN=CC2CC3CCC2C3)cc(OCC)c1OCC
InChIInChI=1S/C21H30N2O4/c1-4-25-18-11-16(12-19(26-5-2)20(18)27-6-3)21(24)23-22-13-17-10-14-7-8-15(17)9-14/h11-15,17H,4-10H2,1-3H3,(H,23,24)
InChIKeyLNYRLVCCTGJJQE-UHFFFAOYSA-N
XLogP4.03
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide
CID 7449031
N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide
CID 60618253
N-(cyclohex-3-en-1-ylmethylideneamino)-3,4,5-triethoxybenzamide
CID 4284362
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide
CID 98194442
N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide
CID 7104045
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 40549864
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]naphthalene-1-carboxamide
CID 129439089
3,4,5-triethoxy-N-[(4-methylcyclohexylidene)amino]benzamide
CID 5102951
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dichlorobenzamide
CID 129438748
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)decanamide
CID 4197007
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]furan-2-carboxamide
CID 7290216
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-2-bromobenzamide
CID 3098524

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide (CID 3472561) is N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NN=CC2CC3CCC2C3)cc(OCC)c1OCC.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide?
The InChIKey is LNYRLVCCTGJJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-25-18-11-16(12-19(26-5-2)20(18)27-6-3)21(24)23-22-13-17-10-14-7-8-15(17)9-14/h11-15,17H,4-10H2,1-3H3,(H,23,24).
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide?
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide has a molecular weight of 374.48 g/mol, XLogP of 4.03, 9 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]heptanylmethylideneamino)-3,4,5-triethoxybenzamide is sourced from PubChem (CID 3472561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).