4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide

C17H22ClN5O2 — CID 119839640

IUPAC4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C17H22ClN5O2/c1-25-14-10-13(19)12(18)9-11(14)17(24)20-7-6-16-22-21-15-5-3-2-4-8-23(15)16/h9-10H,2-8,19H2,1H3,(H,20,24)
InChIKeySFKSQMVZZYADEJ-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.22
Rot. Bonds5

About 4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide

4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide (PubChem CID 119839640) has the molecular formula C17H22ClN5O2 and a molecular weight of 363.85 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
PubChem CID119839640
Molecular FormulaC17H22ClN5O2
Molecular Weight363.85 g/mol
Exact Mass363.15
IUPAC Name4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C17H22ClN5O2/c1-25-14-10-13(19)12(18)9-11(14)17(24)20-7-6-16-22-21-15-5-3-2-4-8-23(15)16/h9-10H,2-8,19H2,1H3,(H,20,24)
InChIKeySFKSQMVZZYADEJ-UHFFFAOYSA-N
XLogP2.22
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
4-amino-5-chloro-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methoxybenzamide
CID 119901818
4-amino-5-chloro-N-(3-cyclohexyloxypropyl)-2-methoxybenzamide
CID 119693448
4-amino-5-chloro-2-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 119836255
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 60554213
2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 55576052
7-chloro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzofuran-4-carboxamide
CID 138026945
4-amino-5-chloro-N-[2-(4-cyclohexyl-1,3-thiazol-2-yl)ethyl]-2-methoxybenzamide
CID 119886652
4-amino-5-chloro-2-methoxy-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 119731680
4-amino-5-chloro-2-methoxy-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 119760302

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide (CID 119839640) is 4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The InChIKey is SFKSQMVZZYADEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2/c1-25-14-10-13(19)12(18)9-11(14)17(24)20-7-6-16-22-21-15-5-3-2-4-8-23(15)16/h9-10H,2-8,19H2,1H3,(H,20,24).
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide has a molecular weight of 363.85 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide is sourced from PubChem (CID 119839640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).