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

C18H31N5O — CID 45185360

IUPACN-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
SMILESCCC(CC)CN1CCc2nnc(C(C)NC(=O)C3CC3)n2CC1
InChIInChI=1S/C18H31N5O/c1-4-14(5-2)12-22-9-8-16-20-21-17(23(16)11-10-22)13(3)19-18(24)15-6-7-15/h13-15H,4-12H2,1-3H3,(H,19,24)
InChIKeyKDPACSRUHVSTMY-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.16
Rot. Bonds7

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

N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide (PubChem CID 45185360) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
PubChem CID45185360
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC NameN-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
SMILESCCC(CC)CN1CCc2nnc(C(C)NC(=O)C3CC3)n2CC1
InChIInChI=1S/C18H31N5O/c1-4-14(5-2)12-22-9-8-16-20-21-17(23(16)11-10-22)13(3)19-18(24)15-6-7-15/h13-15H,4-12H2,1-3H3,(H,19,24)
InChIKeyKDPACSRUHVSTMY-UHFFFAOYSA-N
XLogP2.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide (CID 45185360) is N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide is CCC(CC)CN1CCc2nnc(C(C)NC(=O)C3CC3)n2CC1.
What is the InChIKey of N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide?
The InChIKey is KDPACSRUHVSTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-4-14(5-2)12-22-9-8-16-20-21-17(23(16)11-10-22)13(3)19-18(24)15-6-7-15/h13-15H,4-12H2,1-3H3,(H,19,24).
What are the key properties of N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide?
N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 333.48 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 45185360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).