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

C14H18N2O3 — CID 55100680

IUPACN-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCCNC1CC1)c1cccc2c1OCCO2
InChIInChI=1S/C14H18N2O3/c17-14(16-7-6-15-10-4-5-10)11-2-1-3-12-13(11)19-9-8-18-12/h1-3,10,15H,4-9H2,(H,16,17)
InChIKeyDJWSAEIUKHSIRR-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.94
Rot. Bonds5

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

N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 55100680) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID55100680
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCCNC1CC1)c1cccc2c1OCCO2
InChIInChI=1S/C14H18N2O3/c17-14(16-7-6-15-10-4-5-10)11-2-1-3-12-13(11)19-9-8-18-12/h1-3,10,15H,4-9H2,(H,16,17)
InChIKeyDJWSAEIUKHSIRR-UHFFFAOYSA-N
XLogP0.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.94
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-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 67449687
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-(2-piperidin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60902424
N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614601
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
N-[(3-hydroxycyclobutyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 66004684
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
N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113275942
N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64911942
N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114147402

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 55100680) is N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCCNC1CC1)c1cccc2c1OCCO2.
What is the InChIKey of N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is DJWSAEIUKHSIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-14(16-7-6-15-10-4-5-10)11-2-1-3-12-13(11)19-9-8-18-12/h1-3,10,15H,4-9H2,(H,16,17).
What are the key properties of N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 262.31 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 55100680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).