N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide

C17H18N2O3 — CID 17462314

IUPACN-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18N2O3/c1-12(20)19-15-5-2-13(3-6-15)9-18-10-14-4-7-16-17(8-14)22-11-21-16/h2-8,18H,9-11H2,1H3,(H,19,20)
InChIKeyMXFRMKYRXNPNTN-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.66
Rot. Bonds5

About N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide

N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide (PubChem CID 17462314) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
PubChem CID17462314
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC NameN-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18N2O3/c1-12(20)19-15-5-2-13(3-6-15)9-18-10-14-4-7-16-17(8-14)22-11-21-16/h2-8,18H,9-11H2,1H3,(H,19,20)
InChIKeyMXFRMKYRXNPNTN-UHFFFAOYSA-N
XLogP2.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
N-[3-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetamide
CID 43088004
2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide
CID 108998771
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
N-[2-[(4-acetamidophenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18154162
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112951520
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
CID 119049625
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979
N-[(4-acetamidophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18154098
N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide
CID 23825297

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide (CID 17462314) is N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide is CC(=O)Nc1ccc(CNCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide?
The InChIKey is MXFRMKYRXNPNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12(20)19-15-5-2-13(3-6-15)9-18-10-14-4-7-16-17(8-14)22-11-21-16/h2-8,18H,9-11H2,1H3,(H,19,20).
What are the key properties of N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide?
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide has a molecular weight of 298.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide is sourced from PubChem (CID 17462314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).