2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride

C13H18ClN3O4 — CID 119955876

IUPAC2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride
SMILESCl.NC(=O)CC(N)C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C13H17N3O4.ClH/c14-9(5-12(15)17)13(18)16-6-8-7-19-10-3-1-2-4-11(10)20-8;/h1-4,8-9H,5-7,14H2,(H2,15,17)(H,16,18);1H
InChIKeyZUFOVWKBMMUAJA-UHFFFAOYSA-N
MW315.76 g/mol
LogP-0.43
Rot. Bonds5

About 2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride

2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride (PubChem CID 119955876) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride
PubChem CID119955876
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride
SMILESCl.NC(=O)CC(N)C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C13H17N3O4.ClH/c14-9(5-12(15)17)13(18)16-6-8-7-19-10-3-1-2-4-11(10)20-8;/h1-4,8-9H,5-7,14H2,(H2,15,17)(H,16,18);1H
InChIKeyZUFOVWKBMMUAJA-UHFFFAOYSA-N
XLogP-0.43
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutanediamide
CID 61259759
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-morpholin-4-ylpropanamide
CID 45154797
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
5-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpentanamide
CID 82012034
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8872847

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride?
The IUPAC name of 2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride (CID 119955876) is 2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride.
What is the SMILES notation for 2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride?
The canonical SMILES for 2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride is Cl.NC(=O)CC(N)C(=O)NCC1COc2ccccc2O1.
What is the InChIKey of 2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride?
The InChIKey is ZUFOVWKBMMUAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.ClH/c14-9(5-12(15)17)13(18)16-6-8-7-19-10-3-1-2-4-11(10)20-8;/h1-4,8-9H,5-7,14H2,(H2,15,17)(H,16,18);1H.
What are the key properties of 2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride?
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride has a molecular weight of 315.76 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride is sourced from PubChem (CID 119955876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).