methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate

C17H22N2O3 — CID 58484286

IUPACmethyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(/N=C(\N)C2CC3CCC2C3)c1
InChIInChI=1S/C17H22N2O3/c1-21-15-6-5-12(17(20)22-2)9-14(15)19-16(18)13-8-10-3-4-11(13)7-10/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H2,18,19)
InChIKeyYWTROKVTFWBJIQ-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.91
Rot. Bonds4

About methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate

methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate (PubChem CID 58484286) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate
PubChem CID58484286
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(/N=C(\N)C2CC3CCC2C3)c1
InChIInChI=1S/C17H22N2O3/c1-21-15-6-5-12(17(20)22-2)9-14(15)19-16(18)13-8-10-3-4-11(13)7-10/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H2,18,19)
InChIKeyYWTROKVTFWBJIQ-UHFFFAOYSA-N
XLogP2.91
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate
CID 98434592
N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-3,4-dimethoxybenzamide
CID 7459310
methyl 3-[[1-amino-2-(2-methoxyphenoxy)ethylidene]amino]-4-methoxybenzoate
CID 18364959
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
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride
CID 10016547
methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate
CID 69119159
methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate
CID 58608673
2-bicyclo[2.2.1]heptanyl-(2-methoxy-5-methylphenyl)methanone
CID 61365916
methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate
CID 61308025
methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate
CID 54202890
2-bicyclo[2.2.1]heptanyl-(2,5-dimethoxyphenyl)methanone
CID 61364147

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate (CID 58484286) is methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(/N=C(\N)C2CC3CCC2C3)c1.
What is the InChIKey of methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate?
The InChIKey is YWTROKVTFWBJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-21-15-6-5-12(17(20)22-2)9-14(15)19-16(18)13-8-10-3-4-11(13)7-10/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H2,18,19).
What are the key properties of methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate?
methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate has a molecular weight of 302.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate is sourced from PubChem (CID 58484286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).