N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C15H20N2O3 — CID 67449687

IUPACN-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCCNCC1CC1)c1cccc2c1OCCO2
InChIInChI=1S/C15H20N2O3/c18-15(17-7-6-16-10-11-4-5-11)12-2-1-3-13-14(12)20-9-8-19-13/h1-3,11,16H,4-10H2,(H,17,18)
InChIKeyVIHLMONZJSMYKY-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.19
Rot. Bonds6

About N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 67449687) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID67449687
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC NameN-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCCNCC1CC1)c1cccc2c1OCCO2
InChIInChI=1S/C15H20N2O3/c18-15(17-7-6-16-10-11-4-5-11)12-2-1-3-13-14(12)20-9-8-19-13/h1-3,11,16H,4-10H2,(H,17,18)
InChIKeyVIHLMONZJSMYKY-UHFFFAOYSA-N
XLogP1.19
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 55100680
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
N-(2-piperidin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60902424
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[(3-hydroxycyclobutyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 66004684
N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106132192
N-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 71645408
N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614601
N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64911942
N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 107848624
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52772937

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 67449687) is N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCCNCC1CC1)c1cccc2c1OCCO2.
What is the InChIKey of N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is VIHLMONZJSMYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-15(17-7-6-16-10-11-4-5-11)12-2-1-3-13-14(12)20-9-8-19-13/h1-3,11,16H,4-10H2,(H,17,18).
What are the key properties of N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 67449687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).