1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C16H21N5O2 — CID 56797756

IUPAC1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(N2CCCN(C(=O)Cn3cncn3)CC2)cc1
InChIInChI=1S/C16H21N5O2/c1-23-15-5-3-14(4-6-15)19-7-2-8-20(10-9-19)16(22)11-21-13-17-12-18-21/h3-6,12-13H,2,7-11H2,1H3
InChIKeyIBJHODPRMPPHGP-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.03
Rot. Bonds4

About 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 56797756) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID56797756
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(N2CCCN(C(=O)Cn3cncn3)CC2)cc1
InChIInChI=1S/C16H21N5O2/c1-23-15-5-3-14(4-6-15)19-7-2-8-20(10-9-19)16(22)11-21-13-17-12-18-21/h3-6,12-13H,2,7-11H2,1H3
InChIKeyIBJHODPRMPPHGP-UHFFFAOYSA-N
XLogP1.03
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 122346686
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
10-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one
CID 55918166
1-[4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110220020
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917762
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 56797756) is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is COc1ccc(N2CCCN(C(=O)Cn3cncn3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is IBJHODPRMPPHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-23-15-5-3-14(4-6-15)19-7-2-8-20(10-9-19)16(22)11-21-13-17-12-18-21/h3-6,12-13H,2,7-11H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 315.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 56797756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).