N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride

C16H24ClN3O4 — CID 119618559

IUPACN-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride
SMILESCC(C)(C)C(=O)NCCCC(=O)Nc1cc2c(cc1N)OCO2.Cl
InChIInChI=1S/C16H23N3O4.ClH/c1-16(2,3)15(21)18-6-4-5-14(20)19-11-8-13-12(7-10(11)17)22-9-23-13;/h7-8H,4-6,9,17H2,1-3H3,(H,18,21)(H,19,20);1H
InChIKeyDWUPJWACKFCMMG-UHFFFAOYSA-N
MW357.84 g/mol
LogP2.30
Rot. Bonds5

About N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride

N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride (PubChem CID 119618559) has the molecular formula C16H24ClN3O4 and a molecular weight of 357.84 g/mol. Its IUPAC name is N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride
PubChem CID119618559
Molecular FormulaC16H24ClN3O4
Molecular Weight357.84 g/mol
Exact Mass357.15
IUPAC NameN-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride
SMILESCC(C)(C)C(=O)NCCCC(=O)Nc1cc2c(cc1N)OCO2.Cl
InChIInChI=1S/C16H23N3O4.ClH/c1-16(2,3)15(21)18-6-4-5-14(20)19-11-8-13-12(7-10(11)17)22-9-23-13;/h7-8H,4-6,9,17H2,1-3H3,(H,18,21)(H,19,20);1H
InChIKeyDWUPJWACKFCMMG-UHFFFAOYSA-N
XLogP2.30
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-diethylpentanediamide;hydrochloride
CID 119618173
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide;hydrochloride
CID 119619071
N-[4-(2-aminoanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 119422393
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide
CID 119618243
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide
CID 119619072
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 51339826
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
CID 119617986
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)octanamide
CID 43548138
4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
CID 119618095
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119619033

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride?
The IUPAC name of N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride (CID 119618559) is N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride.
What is the SMILES notation for N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride?
The canonical SMILES for N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride is CC(C)(C)C(=O)NCCCC(=O)Nc1cc2c(cc1N)OCO2.Cl.
What is the InChIKey of N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride?
The InChIKey is DWUPJWACKFCMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4.ClH/c1-16(2,3)15(21)18-6-4-5-14(20)19-11-8-13-12(7-10(11)17)22-9-23-13;/h7-8H,4-6,9,17H2,1-3H3,(H,18,21)(H,19,20);1H.
What are the key properties of N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride?
N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride has a molecular weight of 357.84 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride is sourced from PubChem (CID 119618559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).