N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide

C20H31N3O3 — CID 50969745

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)N(CC1COc2ccccc2O1)C(=O)CN1CCCN(C)CC1
InChIInChI=1S/C20H31N3O3/c1-16(2)23(20(24)14-22-10-6-9-21(3)11-12-22)13-17-15-25-18-7-4-5-8-19(18)26-17/h4-5,7-8,16-17H,6,9-15H2,1-3H3
InChIKeyWQKLKXANLQCMBX-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.70
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide (PubChem CID 50969745) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide
PubChem CID50969745
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)N(CC1COc2ccccc2O1)C(=O)CN1CCCN(C)CC1
InChIInChI=1S/C20H31N3O3/c1-16(2)23(20(24)14-22-10-6-9-21(3)11-12-22)13-17-15-25-18-7-4-5-8-19(18)26-17/h4-5,7-8,16-17H,6,9-15H2,1-3H3
InChIKeyWQKLKXANLQCMBX-UHFFFAOYSA-N
XLogP1.70
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propan-2-ylacetamide
CID 66568540
2-amino-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-ylacetamide
CID 96555110
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide
CID 94028349
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8596148
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 8621539
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111270065
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 95125986
4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid
CID 60834755
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2867651

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide (CID 50969745) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide is CC(C)N(CC1COc2ccccc2O1)C(=O)CN1CCCN(C)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide?
The InChIKey is WQKLKXANLQCMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-16(2)23(20(24)14-22-10-6-9-21(3)11-12-22)13-17-15-25-18-7-4-5-8-19(18)26-17/h4-5,7-8,16-17H,6,9-15H2,1-3H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide has a molecular weight of 361.49 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 50969745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).