2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide

C19H27N5O3 — CID 95047330

IUPAC2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide
SMILESCCC(CC)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1nc([C@@H](C)N)n[nH]1
InChIInChI=1S/C19H27N5O3/c1-4-14(5-2)24(10-13-6-7-15-16(8-13)27-11-26-15)18(25)9-17-21-19(12(3)20)23-22-17/h6-8,12,14H,4-5,9-11,20H2,1-3H3,(H,21,22,23)/t12-/m1/s1
InChIKeyOJNPHGNWYSHYBR-GFCCVEGCSA-N
MW373.46 g/mol
LogP2.31
Rot. Bonds8

About 2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide

2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide (PubChem CID 95047330) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide
PubChem CID95047330
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide
SMILESCCC(CC)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1nc([C@@H](C)N)n[nH]1
InChIInChI=1S/C19H27N5O3/c1-4-14(5-2)24(10-13-6-7-15-16(8-13)27-11-26-15)18(25)9-17-21-19(12(3)20)23-22-17/h6-8,12,14H,4-5,9-11,20H2,1-3H3,(H,21,22,23)/t12-/m1/s1
InChIKeyOJNPHGNWYSHYBR-GFCCVEGCSA-N
XLogP2.31
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide
CID 50950085
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-pentan-3-ylpyridine-3-carboxamide
CID 50967342
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
2-(1,3-benzodioxol-5-yl)-N-ethyl-N-(4-hydroxybutan-2-yl)acetamide
CID 56759211
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
(2S)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpentanamide;hydrochloride
CID 119690339
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide
CID 62081233

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide?
The IUPAC name of 2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide (CID 95047330) is 2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide is CCC(CC)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1nc([C@@H](C)N)n[nH]1.
What is the InChIKey of 2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide?
The InChIKey is OJNPHGNWYSHYBR-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-4-14(5-2)24(10-13-6-7-15-16(8-13)27-11-26-15)18(25)9-17-21-19(12(3)20)23-22-17/h6-8,12,14H,4-5,9-11,20H2,1-3H3,(H,21,22,23)/t12-/m1/s1.
What are the key properties of 2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide?
2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide has a molecular weight of 373.46 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide is sourced from PubChem (CID 95047330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).