N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide

C17H22N2O3 — CID 7449031

IUPACN-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\[C@H]2C[C@H]3CC[C@H]2C3)cc1OC
InChIInChI=1S/C17H22N2O3/c1-21-15-6-5-13(9-16(15)22-2)17(20)19-18-10-14-8-11-3-4-12(14)7-11/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,19,20)/b18-10-/t11-,12-,14+/m0/s1
InChIKeyVBNDVYMLZVJADP-DCLOPUMYSA-N
MW302.37 g/mol
LogP2.86
Rot. Bonds5

About N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide

N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide (PubChem CID 7449031) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide
PubChem CID7449031
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\[C@H]2C[C@H]3CC[C@H]2C3)cc1OC
InChIInChI=1S/C17H22N2O3/c1-21-15-6-5-13(9-16(15)22-2)17(20)19-18-10-14-8-11-3-4-12(14)7-11/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,19,20)/b18-10-/t11-,12-,14+/m0/s1
InChIKeyVBNDVYMLZVJADP-DCLOPUMYSA-N
XLogP2.86
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-3,4-dimethoxybenzamide
CID 7459310
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 98330842
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 6952784
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 11907103
N-[(Z)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4-dimethoxybenzamide
CID 98504378
N-[[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4-dimethoxybenzamide
CID 129431197
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dichlorobenzamide
CID 129438748
N-[(E)-[3-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 46804116
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]naphthalene-1-carboxamide
CID 129439089
3,4-dimethoxy-N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]benzamide
CID 9232674
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
3,4-dimethoxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9391704

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide (CID 7449031) is N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/N=C\[C@H]2C[C@H]3CC[C@H]2C3)cc1OC.
What is the InChIKey of N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide?
The InChIKey is VBNDVYMLZVJADP-DCLOPUMYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-21-15-6-5-13(9-16(15)22-2)17(20)19-18-10-14-8-11-3-4-12(14)7-11/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,19,20)/b18-10-/t11-,12-,14+/m0/s1.
What are the key properties of N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide?
N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 302.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 7449031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).