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

C18H33N5O — CID 45185583

IUPACN-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
SMILESCC(=O)NC(CC(C)C)c1nnc2n1CCN(CCC(C)C)CC2
InChIInChI=1S/C18H33N5O/c1-13(2)6-8-22-9-7-17-20-21-18(23(17)11-10-22)16(12-14(3)4)19-15(5)24/h13-14,16H,6-12H2,1-5H3,(H,19,24)
InChIKeyLQSKNWKYFFCMNG-UHFFFAOYSA-N
MW335.50 g/mol
LogP2.41
Rot. Bonds7

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

N-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (PubChem CID 45185583) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is N-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
PubChem CID45185583
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC NameN-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
SMILESCC(=O)NC(CC(C)C)c1nnc2n1CCN(CCC(C)C)CC2
InChIInChI=1S/C18H33N5O/c1-13(2)6-8-22-9-7-17-20-21-18(23(17)11-10-22)16(12-14(3)4)19-15(5)24/h13-14,16H,6-12H2,1-5H3,(H,19,24)
InChIKeyLQSKNWKYFFCMNG-UHFFFAOYSA-N
XLogP2.41
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The IUPAC name of N-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (CID 45185583) is N-[3-methyl-1-[7-(3-methylbutyl)-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 N-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The canonical SMILES for N-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is CC(=O)NC(CC(C)C)c1nnc2n1CCN(CCC(C)C)CC2.
What is the InChIKey of N-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The InChIKey is LQSKNWKYFFCMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O/c1-13(2)6-8-22-9-7-17-20-21-18(23(17)11-10-22)16(12-14(3)4)19-15(5)24/h13-14,16H,6-12H2,1-5H3,(H,19,24).
What are the key properties of N-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
N-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide has a molecular weight of 335.50 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is sourced from PubChem (CID 45185583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).