2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine

C17H30N4O — CID 75471999

IUPAC2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine
SMILESCCC1(CC)C(NCc2nnc3n2CCCCC3)CC1OC
InChIInChI=1S/C17H30N4O/c1-4-17(5-2)13(11-14(17)22-3)18-12-16-20-19-15-9-7-6-8-10-21(15)16/h13-14,18H,4-12H2,1-3H3
InChIKeyNZZQCROMYYXCSB-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.69
Rot. Bonds6

About 2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine

2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine (PubChem CID 75471999) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine.

Molecular Properties

Compound Name2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine
PubChem CID75471999
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine
SMILESCCC1(CC)C(NCc2nnc3n2CCCCC3)CC1OC
InChIInChI=1S/C17H30N4O/c1-4-17(5-2)13(11-14(17)22-3)18-12-16-20-19-15-9-7-6-8-10-21(15)16/h13-14,18H,4-12H2,1-3H3
InChIKeyNZZQCROMYYXCSB-UHFFFAOYSA-N
XLogP2.69
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine?
The IUPAC name of 2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine (CID 75471999) is 2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine.
What is the SMILES notation for 2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine?
The canonical SMILES for 2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine is CCC1(CC)C(NCc2nnc3n2CCCCC3)CC1OC.
What is the InChIKey of 2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine?
The InChIKey is NZZQCROMYYXCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-4-17(5-2)13(11-14(17)22-3)18-12-16-20-19-15-9-7-6-8-10-21(15)16/h13-14,18H,4-12H2,1-3H3.
What are the key properties of 2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine?
2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine has a molecular weight of 306.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclobutan-1-amine is sourced from PubChem (CID 75471999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).