2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone

C22H31N5O3 — CID 46469421

IUPAC2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(COCC(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)c1
InChIInChI=1S/C22H31N5O3/c1-29-19-7-5-6-18(14-19)16-30-17-22(28)26-12-10-25(11-13-26)15-21-24-23-20-8-3-2-4-9-27(20)21/h5-7,14H,2-4,8-13,15-17H2,1H3
InChIKeyKHNLWOKQPSMCMQ-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.87
Rot. Bonds7

About 2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone

2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 46469421) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID46469421
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(COCC(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)c1
InChIInChI=1S/C22H31N5O3/c1-29-19-7-5-6-18(14-19)16-30-17-22(28)26-12-10-25(11-13-26)15-21-24-23-20-8-3-2-4-9-27(20)21/h5-7,14H,2-4,8-13,15-17H2,1H3
InChIKeyKHNLWOKQPSMCMQ-UHFFFAOYSA-N
XLogP1.87
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 97064034
(3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 17479393
2-[4-[2-[(3-methoxyphenyl)methoxy]acetyl]piperazin-1-yl]-N-phenylacetamide
CID 46472029
1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92623765
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46469565
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
N-[2-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
CID 42347720
naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 46449540
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111251427
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7267269
1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 95294095

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone (CID 46469421) is 2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone is COc1cccc(COCC(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is KHNLWOKQPSMCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-29-19-7-5-6-18(14-19)16-30-17-22(28)26-12-10-25(11-13-26)15-21-24-23-20-8-3-2-4-9-27(20)21/h5-7,14H,2-4,8-13,15-17H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone?
2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46469421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).