N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide

C20H22N2O5 — CID 38211739

IUPACN-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H22N2O5/c1-25-16-7-3-2-6-15(16)20(24)21-11-10-19(23)22-12-14-13-26-17-8-4-5-9-18(17)27-14/h2-9,14H,10-13H2,1H3,(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeyMOKZKGIEWRAGAL-AWEZNQCLSA-N
MW370.41 g/mol
LogP1.77
Rot. Bonds7

About N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide

N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide (PubChem CID 38211739) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide
PubChem CID38211739
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC NameN-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H22N2O5/c1-25-16-7-3-2-6-15(16)20(24)21-11-10-19(23)22-12-14-13-26-17-8-4-5-9-18(17)27-14/h2-9,14H,10-13H2,1H3,(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeyMOKZKGIEWRAGAL-AWEZNQCLSA-N
XLogP1.77
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide
CID 100581491
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 42651635
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-methoxy-N-methylanilino)acetamide
CID 60505460
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-2-methylbenzamide
CID 51166783
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methylbenzamide
CID 51144792

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide?
The IUPAC name of N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide (CID 38211739) is N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide?
The canonical SMILES for N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCCC(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide?
The InChIKey is MOKZKGIEWRAGAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-25-16-7-3-2-6-15(16)20(24)21-11-10-19(23)22-12-14-13-26-17-8-4-5-9-18(17)27-14/h2-9,14H,10-13H2,1H3,(H,21,24)(H,22,23)/t14-/m0/s1.
What are the key properties of N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide?
N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide has a molecular weight of 370.41 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide is sourced from PubChem (CID 38211739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).