N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C16H18N2O3 — CID 98220984

IUPACN-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O3/c19-16(12-3-4-14-15(7-12)21-9-20-14)18-17-8-13-6-10-1-2-11(13)5-10/h3-4,7-8,10-11,13H,1-2,5-6,9H2,(H,18,19)/b17-8-/t10-,11-,13+/m1/s1
InChIKeyUVDLSJWAMABVIP-LFSOKBLNSA-N
MW286.33 g/mol
LogP2.57
Rot. Bonds3

About N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 98220984) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID98220984
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O3/c19-16(12-3-4-14-15(7-12)21-9-20-14)18-17-8-13-6-10-1-2-11(13)5-10/h3-4,7-8,10-11,13H,1-2,5-6,9H2,(H,18,19)/b17-8-/t10-,11-,13+/m1/s1
InChIKeyUVDLSJWAMABVIP-LFSOKBLNSA-N
XLogP2.57
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.57
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-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 5128114
N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-3,4-dimethoxybenzamide
CID 7449031
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 98330842
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 40549864
N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide
CID 7104045
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 11940962
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dichlorobenzamide
CID 129438748
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-2-bromobenzamide
CID 3098524
N-[(Z)-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-5-chloro-2-hydroxybenzamide
CID 11880265

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 98220984) is N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C\[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UVDLSJWAMABVIP-LFSOKBLNSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-16(12-3-4-14-15(7-12)21-9-20-14)18-17-8-13-6-10-1-2-11(13)5-10/h3-4,7-8,10-11,13H,1-2,5-6,9H2,(H,18,19)/b17-8-/t10-,11-,13+/m1/s1.
What are the key properties of N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98220984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).