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

C17H31N5O — CID 45211577

IUPAC2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
SMILESCC(C)CCN1CCc2nnc(C(C)NC(=O)C(C)C)n2CC1
InChIInChI=1S/C17H31N5O/c1-12(2)6-8-21-9-7-15-19-20-16(22(15)11-10-21)14(5)18-17(23)13(3)4/h12-14H,6-11H2,1-5H3,(H,18,23)
InChIKeyOQCCKRMRECMPAY-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.02
Rot. Bonds6

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

2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (PubChem CID 45211577) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
PubChem CID45211577
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
SMILESCC(C)CCN1CCc2nnc(C(C)NC(=O)C(C)C)n2CC1
InChIInChI=1S/C17H31N5O/c1-12(2)6-8-21-9-7-15-19-20-16(22(15)11-10-21)14(5)18-17(23)13(3)4/h12-14H,6-11H2,1-5H3,(H,18,23)
InChIKeyOQCCKRMRECMPAY-UHFFFAOYSA-N
XLogP2.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (CID 45211577) is 2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is CC(C)CCN1CCc2nnc(C(C)NC(=O)C(C)C)n2CC1.
What is the InChIKey of 2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The InChIKey is OQCCKRMRECMPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-12(2)6-8-21-9-7-15-19-20-16(22(15)11-10-21)14(5)18-17(23)13(3)4/h12-14H,6-11H2,1-5H3,(H,18,23).
What are the key properties of 2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide has a molecular weight of 321.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[7-(3-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is sourced from PubChem (CID 45211577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).