N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide

C17H22N2O4 — CID 175600146

IUPACN-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide
SMILESC/C=C(\C)C(=O)NCCCCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O4/c1-3-12(2)16(20)18-8-4-5-9-19-17(21)13-6-7-14-15(10-13)23-11-22-14/h3,6-7,10H,4-5,8-9,11H2,1-2H3,(H,18,20)(H,19,21)/b12-3+
InChIKeyRKQLYCQIKYVNSS-KGVSQERTSA-N
MW318.37 g/mol
LogP2.01
Rot. Bonds7

About N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide

N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 175600146) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide
PubChem CID175600146
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide
SMILESC/C=C(\C)C(=O)NCCCCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O4/c1-3-12(2)16(20)18-8-4-5-9-19-17(21)13-6-7-14-15(10-13)23-11-22-14/h3,6-7,10H,4-5,8-9,11H2,1-2H3,(H,18,20)(H,19,21)/b12-3+
InChIKeyRKQLYCQIKYVNSS-KGVSQERTSA-N
XLogP2.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
CID 114147566
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
CID 103708735
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542975
N-(3-sulfamoylpropyl)-1,3-benzodioxole-5-carboxamide
CID 47336935
N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 110288748
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutyl]benzamide
CID 39761126
N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106846069
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide (CID 175600146) is N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide is C/C=C(\C)C(=O)NCCCCNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RKQLYCQIKYVNSS-KGVSQERTSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-12(2)16(20)18-8-4-5-9-19-17(21)13-6-7-14-15(10-13)23-11-22-14/h3,6-7,10H,4-5,8-9,11H2,1-2H3,(H,18,20)(H,19,21)/b12-3+.
What are the key properties of N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 175600146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).