N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

C19H27N5O2 — CID 86925602

IUPACN-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCN(C)CC(NC(=O)Cn1nc2n(c1=O)CCCCC2)c1ccccc1
InChIInChI=1S/C19H27N5O2/c1-22(2)13-16(15-9-5-3-6-10-15)20-18(25)14-24-19(26)23-12-8-4-7-11-17(23)21-24/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3,(H,20,25)
InChIKeyHVIYBBATUXTEQQ-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.19
Rot. Bonds6

About N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 86925602) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID86925602
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC NameN-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCN(C)CC(NC(=O)Cn1nc2n(c1=O)CCCCC2)c1ccccc1
InChIInChI=1S/C19H27N5O2/c1-22(2)13-16(15-9-5-3-6-10-15)20-18(25)14-24-19(26)23-12-8-4-7-11-17(23)21-24/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3,(H,20,25)
InChIKeyHVIYBBATUXTEQQ-UHFFFAOYSA-N
XLogP1.19
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 86925602) is N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is CN(C)CC(NC(=O)Cn1nc2n(c1=O)CCCCC2)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is HVIYBBATUXTEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-22(2)13-16(15-9-5-3-6-10-15)20-18(25)14-24-19(26)23-12-8-4-7-11-17(23)21-24/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3,(H,20,25).
What are the key properties of N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 357.46 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 86925602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).