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

C19H33N5O — CID 42163135

IUPACN-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
SMILESCCC(CC)CN1CCc2nnc(CCNC(=O)C3CCC3)n2CC1
InChIInChI=1S/C19H33N5O/c1-3-15(4-2)14-23-11-9-18-22-21-17(24(18)13-12-23)8-10-20-19(25)16-6-5-7-16/h15-16H,3-14H2,1-2H3,(H,20,25)
InChIKeyFIOKLXBFFSEPDL-UHFFFAOYSA-N
MW347.51 g/mol
LogP2.03
Rot. Bonds8

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

N-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide (PubChem CID 42163135) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is N-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
PubChem CID42163135
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC NameN-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
SMILESCCC(CC)CN1CCc2nnc(CCNC(=O)C3CCC3)n2CC1
InChIInChI=1S/C19H33N5O/c1-3-15(4-2)14-23-11-9-18-22-21-17(24(18)13-12-23)8-10-20-19(25)16-6-5-7-16/h15-16H,3-14H2,1-2H3,(H,20,25)
InChIKeyFIOKLXBFFSEPDL-UHFFFAOYSA-N
XLogP2.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide (CID 42163135) is N-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide is CCC(CC)CN1CCc2nnc(CCNC(=O)C3CCC3)n2CC1.
What is the InChIKey of N-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is FIOKLXBFFSEPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-3-15(4-2)14-23-11-9-18-22-21-17(24(18)13-12-23)8-10-20-19(25)16-6-5-7-16/h15-16H,3-14H2,1-2H3,(H,20,25).
What are the key properties of N-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
N-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 347.51 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 42163135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).