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

C16H29N5O — CID 45213388

IUPAC2-methyl-N-[1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
SMILESCC(C)CN1CCc2nnc(C(C)NC(=O)C(C)C)n2CC1
InChIInChI=1S/C16H29N5O/c1-11(2)10-20-7-6-14-18-19-15(21(14)9-8-20)13(5)17-16(22)12(3)4/h11-13H,6-10H2,1-5H3,(H,17,22)
InChIKeyOXSUQMPMXACJOH-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.63
Rot. Bonds5

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

2-methyl-N-[1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (PubChem CID 45213388) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-methyl-N-[1-[7-(2-methylpropyl)-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-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
PubChem CID45213388
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name2-methyl-N-[1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
SMILESCC(C)CN1CCc2nnc(C(C)NC(=O)C(C)C)n2CC1
InChIInChI=1S/C16H29N5O/c1-11(2)10-20-7-6-14-18-19-15(21(14)9-8-20)13(5)17-16(22)12(3)4/h11-13H,6-10H2,1-5H3,(H,17,22)
InChIKeyOXSUQMPMXACJOH-UHFFFAOYSA-N
XLogP1.63
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[7-(2-methylpropyl)-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-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (CID 45213388) is 2-methyl-N-[1-[7-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is CC(C)CN1CCc2nnc(C(C)NC(=O)C(C)C)n2CC1.
What is the InChIKey of 2-methyl-N-[1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The InChIKey is OXSUQMPMXACJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-11(2)10-20-7-6-14-18-19-15(21(14)9-8-20)13(5)17-16(22)12(3)4/h11-13H,6-10H2,1-5H3,(H,17,22).
What are the key properties of 2-methyl-N-[1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
2-methyl-N-[1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide has a molecular weight of 307.44 g/mol, XLogP of 1.63, 5 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-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is sourced from PubChem (CID 45213388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).