N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide

C19H21NO5 — CID 110371217

IUPACN-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H21NO5/c1-22-15-9-14(10-16(11-15)23-2)19(21)20-7-3-4-13-5-6-17-18(8-13)25-12-24-17/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,20,21)
InChIKeyIVMNBDICQUGDQU-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.80
Rot. Bonds7

About N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide

N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide (PubChem CID 110371217) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide
PubChem CID110371217
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H21NO5/c1-22-15-9-14(10-16(11-15)23-2)19(21)20-7-3-4-13-5-6-17-18(8-13)25-12-24-17/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,20,21)
InChIKeyIVMNBDICQUGDQU-UHFFFAOYSA-N
XLogP2.80
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 110627843
N-[3-(3-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 95172560
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111379399
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethoxybenzamide
CID 110792373
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111379398
N-[4-[(3,5-dimethoxybenzoyl)amino]butyl]-3,5-dimethoxybenzamide
CID 2933573
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3,5-dimethoxybenzamide
CID 27648551
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 90497723
N-[2-(3-methoxyphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113099800
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide
CID 110371214
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide (CID 110371217) is N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCCCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide?
The InChIKey is IVMNBDICQUGDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-22-15-9-14(10-16(11-15)23-2)19(21)20-7-3-4-13-5-6-17-18(8-13)25-12-24-17/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,20,21).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide?
N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide has a molecular weight of 343.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 110371217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).