2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide

C18H25N5O3 — CID 91793731

IUPAC2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide
SMILESCc1nc(C)n(CCCNC(=O)C(c2ccc3c(c2)OCO3)N(C)C)n1
InChIInChI=1S/C18H25N5O3/c1-12-20-13(2)23(21-12)9-5-8-19-18(24)17(22(3)4)14-6-7-15-16(10-14)26-11-25-15/h6-7,10,17H,5,8-9,11H2,1-4H3,(H,19,24)
InChIKeyNHOXXKZJJZUKRZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.43
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide

2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide (PubChem CID 91793731) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide
PubChem CID91793731
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide
SMILESCc1nc(C)n(CCCNC(=O)C(c2ccc3c(c2)OCO3)N(C)C)n1
InChIInChI=1S/C18H25N5O3/c1-12-20-13(2)23(21-12)9-5-8-19-18(24)17(22(3)4)14-6-7-15-16(10-14)26-11-25-15/h6-7,10,17H,5,8-9,11H2,1-4H3,(H,19,24)
InChIKeyNHOXXKZJJZUKRZ-UHFFFAOYSA-N
XLogP1.43
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-(dimethylamino)acetamide
CID 91830482
(2R)-2-(dimethylamino)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 97117026
2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]acetamide
CID 119061342
(2R)-2-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-(dimethylamino)acetamide
CID 126443756
2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]acetamide
CID 91763538
(2R)-2-(1,3-benzodioxol-5-yl)-N-(cyclohexen-1-ylmethyl)-2-(dimethylamino)acetamide
CID 124855091
2-(1,3-benzodioxol-5-yl)-N-(cyclohexen-1-ylmethyl)-2-(dimethylamino)acetamide
CID 91837794
2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
CID 91798352
1-[[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)acetyl]amino]cyclopentane-1-carboxamide
CID 91837261
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide
CID 97131699
N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 131915645
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide
CID 91843238

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide (CID 91793731) is 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide is Cc1nc(C)n(CCCNC(=O)C(c2ccc3c(c2)OCO3)N(C)C)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide?
The InChIKey is NHOXXKZJJZUKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-12-20-13(2)23(21-12)9-5-8-19-18(24)17(22(3)4)14-6-7-15-16(10-14)26-11-25-15/h6-7,10,17H,5,8-9,11H2,1-4H3,(H,19,24).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide?
2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide has a molecular weight of 359.43 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]acetamide is sourced from PubChem (CID 91793731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).