3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide

C14H20N6O2 — CID 126437818

IUPAC3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C)c2nc(N)n[nH]2)cc1OCCN
InChIInChI=1S/C14H20N6O2/c1-8-3-4-10(7-11(8)22-6-5-15)13(21)17-9(2)12-18-14(16)20-19-12/h3-4,7,9H,5-6,15H2,1-2H3,(H,17,21)(H3,16,18,19,20)/t9-/m1/s1
InChIKeyPAGBYKKEOXTWJZ-SECBINFHSA-N
MW304.35 g/mol
LogP0.52
Rot. Bonds6

About 3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide

3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide (PubChem CID 126437818) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide
PubChem CID126437818
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C)c2nc(N)n[nH]2)cc1OCCN
InChIInChI=1S/C14H20N6O2/c1-8-3-4-10(7-11(8)22-6-5-15)13(21)17-9(2)12-18-14(16)20-19-12/h3-4,7,9H,5-6,15H2,1-2H3,(H,17,21)(H3,16,18,19,20)/t9-/m1/s1
InChIKeyPAGBYKKEOXTWJZ-SECBINFHSA-N
XLogP0.52
TPSA131.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-aminopropoxy)-4-methyl-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 126452473
3-(2-aminoethoxy)-4-methyl-N-[2-(2H-triazol-4-yl)ethyl]benzamide
CID 118794228
N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
CID 126441554
3-methoxy-4-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856038
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 103726002
3-[2-(2-methoxyethoxy)ethoxy]-4-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231476
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-methylbenzamide
CID 120507834
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]naphthalene-2-carboxamide
CID 103716304
3-(3-aminopropoxy)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-methylbenzamide
CID 118791993
3-(2-aminoethoxy)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-methylbenzamide
CID 118777041
4-methyl-3-(2-methylpropoxy)benzohydrazide
CID 163359289
3-methoxy-4-methyl-N-(1-pyridin-4-ylethyl)benzamide
CID 18160597

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide?
The IUPAC name of 3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide (CID 126437818) is 3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide?
The canonical SMILES for 3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](C)c2nc(N)n[nH]2)cc1OCCN.
What is the InChIKey of 3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide?
The InChIKey is PAGBYKKEOXTWJZ-SECBINFHSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-8-3-4-10(7-11(8)22-6-5-15)13(21)17-9(2)12-18-14(16)20-19-12/h3-4,7,9H,5-6,15H2,1-2H3,(H,17,21)(H3,16,18,19,20)/t9-/m1/s1.
What are the key properties of 3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide?
3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide has a molecular weight of 304.35 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethoxy)-N-[(1R)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 126437818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).