N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide

C17H22N2O4 — CID 7308879

IUPACN-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C2\C[C@H]3CC[C@H]2C3)cc(OC)c1OC
InChIInChI=1S/C17H22N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-18-13-7-10-4-5-11(13)6-10/h8-11H,4-7H2,1-3H3,(H,19,20)/b18-13+/t10-,11-/m0/s1
InChIKeyVDAJYEQZNCDILE-CCGRPZKVSA-N
MW318.37 g/mol
LogP2.62
Rot. Bonds5

About N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide

N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide (PubChem CID 7308879) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide
PubChem CID7308879
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C2\C[C@H]3CC[C@H]2C3)cc(OC)c1OC
InChIInChI=1S/C17H22N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-18-13-7-10-4-5-11(13)6-10/h8-11H,4-7H2,1-3H3,(H,19,20)/b18-13+/t10-,11-/m0/s1
InChIKeyVDAJYEQZNCDILE-CCGRPZKVSA-N
XLogP2.62
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.62
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-[[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4-dimethoxybenzamide
CID 129431197
N-[(Z)-[(1R,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-2-methoxybenzamide
CID 98289762
N-(2-bicyclo[2.2.1]heptanylideneamino)-4-methylbenzamide
CID 4141533
N-[[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-4-hydroxybenzamide
CID 129431579
N-[(Z)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-3-chlorobenzamide
CID 40554029
N,N'-bis[(Z)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]oxamide
CID 98829133
N-[(Z)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-3,4,5-trimethoxybenzamide
CID 7256309
3,4,5-trimethoxy-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]benzamide
CID 8974483
3,4,5-trimethoxy-N-(propylideneamino)benzamide
CID 3317143
N-(2-bicyclo[2.2.1]heptanylideneamino)cyclopropanecarboxamide
CID 4090822
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide
CID 3713434

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide (CID 7308879) is N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N/N=C2\C[C@H]3CC[C@H]2C3)cc(OC)c1OC.
What is the InChIKey of N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide?
The InChIKey is VDAJYEQZNCDILE-CCGRPZKVSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-18-13-7-10-4-5-11(13)6-10/h8-11H,4-7H2,1-3H3,(H,19,20)/b18-13+/t10-,11-/m0/s1.
What are the key properties of N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide?
N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide has a molecular weight of 318.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 7308879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).