N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide

C15H18N2O3 — CID 5128114

IUPACN-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=CC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O3/c18-15(17-16-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)20-10-19-13/h6-9,11H,1-5,10H2,(H,17,18)
InChIKeyZLRCWHOGMDNXQV-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.71
Rot. Bonds3

About N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide

N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide (PubChem CID 5128114) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide
PubChem CID5128114
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=CC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O3/c18-15(17-16-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)20-10-19-13/h6-9,11H,1-5,10H2,(H,17,18)
InChIKeyZLRCWHOGMDNXQV-UHFFFAOYSA-N
XLogP2.71
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.71
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-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 98220984
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-(cyclohexylmethylideneamino)-4-nitrobenzamide
CID 4625468
N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 9233201
N-[(E)-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 9233208
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7494635
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide (CID 5128114) is N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide is O=C(NN=CC1CCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZLRCWHOGMDNXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-15(17-16-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)20-10-19-13/h6-9,11H,1-5,10H2,(H,17,18).
What are the key properties of N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide?
N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5128114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).