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

C17H31N5O2 — CID 45184939

IUPAC2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
SMILESCCCN1CCc2nnc(C(CC(C)C)NC(=O)COC)n2CC1
InChIInChI=1S/C17H31N5O2/c1-5-7-21-8-6-15-19-20-17(22(15)10-9-21)14(11-13(2)3)18-16(23)12-24-4/h13-14H,5-12H2,1-4H3,(H,18,23)
InChIKeyVMXQKTJRFYPPAD-UHFFFAOYSA-N
MW337.47 g/mol
LogP1.40
Rot. Bonds8

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

2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide (PubChem CID 45184939) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
PubChem CID45184939
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
SMILESCCCN1CCc2nnc(C(CC(C)C)NC(=O)COC)n2CC1
InChIInChI=1S/C17H31N5O2/c1-5-7-21-8-6-15-19-20-17(22(15)10-9-21)14(11-13(2)3)18-16(23)12-24-4/h13-14H,5-12H2,1-4H3,(H,18,23)
InChIKeyVMXQKTJRFYPPAD-UHFFFAOYSA-N
XLogP1.40
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide?
The IUPAC name of 2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide (CID 45184939) is 2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide?
The canonical SMILES for 2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide is CCCN1CCc2nnc(C(CC(C)C)NC(=O)COC)n2CC1.
What is the InChIKey of 2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide?
The InChIKey is VMXQKTJRFYPPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-5-7-21-8-6-15-19-20-17(22(15)10-9-21)14(11-13(2)3)18-16(23)12-24-4/h13-14H,5-12H2,1-4H3,(H,18,23).
What are the key properties of 2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide?
2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide has a molecular weight of 337.47 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide is sourced from PubChem (CID 45184939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).