(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

C18H24ClN5O — CID 95858456

IUPAC(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
SMILESCN(C)[C@@H](C(=O)NCc1nnc2n1CCCCC2)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN5O/c1-23(2)17(13-7-9-14(19)10-8-13)18(25)20-12-16-22-21-15-6-4-3-5-11-24(15)16/h7-10,17H,3-6,11-12H2,1-2H3,(H,20,25)/t17-/m1/s1
InChIKeyBRVNUKJMNWKVGR-QGZVFWFLSA-N
MW361.88 g/mol
LogP2.58
Rot. Bonds5

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

(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (PubChem CID 95858456) has the molecular formula C18H24ClN5O and a molecular weight of 361.88 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
PubChem CID95858456
Molecular FormulaC18H24ClN5O
Molecular Weight361.88 g/mol
Exact Mass361.17
IUPAC Name(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
SMILESCN(C)[C@@H](C(=O)NCc1nnc2n1CCCCC2)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN5O/c1-23(2)17(13-7-9-14(19)10-8-13)18(25)20-12-16-22-21-15-6-4-3-5-11-24(15)16/h7-10,17H,3-6,11-12H2,1-2H3,(H,20,25)/t17-/m1/s1
InChIKeyBRVNUKJMNWKVGR-QGZVFWFLSA-N
XLogP2.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 46975673
5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 24646603
4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]-N-methylbenzamide
CID 60577748
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 47460581
(2R)-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 94216506
6-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinoline-3-carboxamide
CID 46975953
6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide
CID 46975848
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 110011833
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methoxy-2-phenylacetamide
CID 71941313
N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide
CID 167880020
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The IUPAC name of (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (CID 95858456) is (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is CN(C)[C@@H](C(=O)NCc1nnc2n1CCCCC2)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The InChIKey is BRVNUKJMNWKVGR-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H24ClN5O/c1-23(2)17(13-7-9-14(19)10-8-13)18(25)20-12-16-22-21-15-6-4-3-5-11-24(15)16/h7-10,17H,3-6,11-12H2,1-2H3,(H,20,25)/t17-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide has a molecular weight of 361.88 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is sourced from PubChem (CID 95858456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).