N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide

C18H22N2O3 — CID 6146228

IUPACN-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide
SMILESCCCCCC1=CCC/C1=N\NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N2O3/c1-2-3-4-6-13-7-5-8-15(13)19-20-18(21)14-9-10-16-17(11-14)23-12-22-16/h7,9-11H,2-6,8,12H2,1H3,(H,20,21)/b19-15+
InChIKeyZEOJJRKAFFWEGH-XDJHFCHBSA-N
MW314.38 g/mol
LogP3.80
Rot. Bonds6

About N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide

N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6146228) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide
PubChem CID6146228
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC NameN-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide
SMILESCCCCCC1=CCC/C1=N\NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N2O3/c1-2-3-4-6-13-7-5-8-15(13)19-20-18(21)14-9-10-16-17(11-14)23-12-22-16/h7,9-11H,2-6,8,12H2,1H3,(H,20,21)/b19-15+
InChIKeyZEOJJRKAFFWEGH-XDJHFCHBSA-N
XLogP3.80
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-benzylidene-1,3-benzodioxole-5-carbohydrazide
CID 6872189
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5503194
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135576617
3,4-Dimethoxy-N'-(2-methyl-3-phenyl-2-propenylidene)benzohydrazide
CID 5411894
1,3-Benzodioxole-5-carboxylic acid, hydrazide
CID 89158
N'-(4-(benzyloxy)-3-methoxybenzylidene)benzo[d][1,3]dioxole-5-carbohydrazide
CID 9618971
N'-(2,4-difluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 2526877
N-(cyclopentylideneamino)-3,4-dimethoxybenzamide
CID 4191717
N'-[(1Z)-1-(3-nitrophenyl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5391614
N-[(Z)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 5799507
(Z)-N'-((3E,5E)-6-phenylhexa-3,5-dien-2-ylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 5920278
3,4-dimethoxy-N-[(E)-1-phenylbutylideneamino]benzamide
CID 5979198

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide (CID 6146228) is N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide is CCCCCC1=CCC/C1=N\NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZEOJJRKAFFWEGH-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-3-4-6-13-7-5-8-15(13)19-20-18(21)14-9-10-16-17(11-14)23-12-22-16/h7,9-11H,2-6,8,12H2,1H3,(H,20,21)/b19-15+.
What are the key properties of N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 314.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6146228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).