N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide

C21H38N6O — CID 45220340

IUPACN-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
SMILESCC(C)CC(NC(=O)CN(C)C)c1nnc2n1CCN(C(C)C1CCC1)CC2
InChIInChI=1S/C21H38N6O/c1-15(2)13-18(22-20(28)14-25(4)5)21-24-23-19-9-10-26(11-12-27(19)21)16(3)17-7-6-8-17/h15-18H,6-14H2,1-5H3,(H,22,28)
InChIKeyUPVXTPSGTUKWSQ-UHFFFAOYSA-N
MW390.58 g/mol
LogP2.09
Rot. Bonds8

About N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide

N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide (PubChem CID 45220340) has the molecular formula C21H38N6O and a molecular weight of 390.58 g/mol. Its IUPAC name is N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
PubChem CID45220340
Molecular FormulaC21H38N6O
Molecular Weight390.58 g/mol
Exact Mass390.31
IUPAC NameN-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
SMILESCC(C)CC(NC(=O)CN(C)C)c1nnc2n1CCN(C(C)C1CCC1)CC2
InChIInChI=1S/C21H38N6O/c1-15(2)13-18(22-20(28)14-25(4)5)21-24-23-19-9-10-26(11-12-27(19)21)16(3)17-7-6-8-17/h15-18H,6-14H2,1-5H3,(H,22,28)
InChIKeyUPVXTPSGTUKWSQ-UHFFFAOYSA-N
XLogP2.09
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide (CID 45220340) is N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide is CC(C)CC(NC(=O)CN(C)C)c1nnc2n1CCN(C(C)C1CCC1)CC2.
What is the InChIKey of N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide?
The InChIKey is UPVXTPSGTUKWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O/c1-15(2)13-18(22-20(28)14-25(4)5)21-24-23-19-9-10-26(11-12-27(19)21)16(3)17-7-6-8-17/h15-18H,6-14H2,1-5H3,(H,22,28).
What are the key properties of N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide?
N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide has a molecular weight of 390.58 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(1-cyclobutylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 45220340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).