N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide

C20H21N5O3 — CID 72848588

IUPACN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
SMILESNc1n[nH]c(CCNC(=O)CC(c2ccccc2)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H21N5O3/c21-20-23-18(24-25-20)8-9-22-19(26)11-15(13-4-2-1-3-5-13)14-6-7-16-17(10-14)28-12-27-16/h1-7,10,15H,8-9,11-12H2,(H,22,26)(H3,21,23,24,25)
InChIKeyPIOXNHJRHXFJRJ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.00
Rot. Bonds7

About N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide

N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide (PubChem CID 72848588) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
PubChem CID72848588
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC NameN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
SMILESNc1n[nH]c(CCNC(=O)CC(c2ccccc2)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H21N5O3/c21-20-23-18(24-25-20)8-9-22-19(26)11-15(13-4-2-1-3-5-13)14-6-7-16-17(10-14)28-12-27-16/h1-7,10,15H,8-9,11-12H2,(H,22,26)(H3,21,23,24,25)
InChIKeyPIOXNHJRHXFJRJ-UHFFFAOYSA-N
XLogP2.00
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 45226577
3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide
CID 45237619
3-(1,3-benzodioxol-5-yl)-N-[2-(furan-2-yl)ethyl]-3-phenylpropanamide
CID 45240746
3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide
CID 75657869
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide
CID 72850656
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide
CID 42801311
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2364063

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide?
The IUPAC name of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide (CID 72848588) is N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide.
What is the SMILES notation for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide?
The canonical SMILES for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide is Nc1n[nH]c(CCNC(=O)CC(c2ccccc2)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide?
The InChIKey is PIOXNHJRHXFJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c21-20-23-18(24-25-20)8-9-22-19(26)11-15(13-4-2-1-3-5-13)14-6-7-16-17(10-14)28-12-27-16/h1-7,10,15H,8-9,11-12H2,(H,22,26)(H3,21,23,24,25).
What are the key properties of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide?
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide has a molecular weight of 379.42 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide is sourced from PubChem (CID 72848588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).