2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide

C13H23N5O2 — CID 95211342

IUPAC2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide
SMILESCOCC(=O)N[C@@H](c1nnc2n1CCNCC2)C(C)C
InChIInChI=1S/C13H23N5O2/c1-9(2)12(15-11(19)8-20-3)13-17-16-10-4-5-14-6-7-18(10)13/h9,12,14H,4-8H2,1-3H3,(H,15,19)/t12-/m1/s1
InChIKeyYACIXTCCPCPJBL-GFCCVEGCSA-N
MW281.36 g/mol
LogP-0.12
Rot. Bonds5

About 2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide

2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide (PubChem CID 95211342) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide
PubChem CID95211342
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide
SMILESCOCC(=O)N[C@@H](c1nnc2n1CCNCC2)C(C)C
InChIInChI=1S/C13H23N5O2/c1-9(2)12(15-11(19)8-20-3)13-17-16-10-4-5-14-6-7-18(10)13/h9,12,14H,4-8H2,1-3H3,(H,15,19)/t12-/m1/s1
InChIKeyYACIXTCCPCPJBL-GFCCVEGCSA-N
XLogP-0.12
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide?
The IUPAC name of 2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide (CID 95211342) is 2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide?
The canonical SMILES for 2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide is COCC(=O)N[C@@H](c1nnc2n1CCNCC2)C(C)C.
What is the InChIKey of 2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide?
The InChIKey is YACIXTCCPCPJBL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(2)12(15-11(19)8-20-3)13-17-16-10-4-5-14-6-7-18(10)13/h9,12,14H,4-8H2,1-3H3,(H,15,19)/t12-/m1/s1.
What are the key properties of 2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide?
2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide has a molecular weight of 281.36 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide is sourced from PubChem (CID 95211342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).