2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid

C17H22N2O5 — CID 56880040

IUPAC2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid
SMILESO=C(O)CC1CNCCN(C(=O)CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H22N2O5/c20-16(19-6-5-18-9-13(10-19)8-17(21)22)4-2-12-1-3-14-15(7-12)24-11-23-14/h1,3,7,13,18H,2,4-6,8-11H2,(H,21,22)
InChIKeyOVHBNXVXKBDIKU-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.87
Rot. Bonds5

About 2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid

2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid (PubChem CID 56880040) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid
PubChem CID56880040
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid
SMILESO=C(O)CC1CNCCN(C(=O)CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H22N2O5/c20-16(19-6-5-18-9-13(10-19)8-17(21)22)4-2-12-1-3-14-15(7-12)24-11-23-14/h1,3,7,13,18H,2,4-6,8-11H2,(H,21,22)
InChIKeyOVHBNXVXKBDIKU-UHFFFAOYSA-N
XLogP0.87
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
1-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]imidazolidin-2-one
CID 95591095
3-(1,3-benzodioxol-5-yl)-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 166616589
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697804
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355315
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperidine-3-carboxylic acid
CID 126786883
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 96571291

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid?
The IUPAC name of 2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid (CID 56880040) is 2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid is O=C(O)CC1CNCCN(C(=O)CCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid?
The InChIKey is OVHBNXVXKBDIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c20-16(19-6-5-18-9-13(10-19)8-17(21)22)4-2-12-1-3-14-15(7-12)24-11-23-14/h1,3,7,13,18H,2,4-6,8-11H2,(H,21,22).
What are the key properties of 2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid?
2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid has a molecular weight of 334.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid is sourced from PubChem (CID 56880040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).