1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone

C21H32N2O3 — CID 134007217

IUPAC1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone
SMILESCOc1ccc(OC)c(CN(CC(=O)N2CCCCCCC2)C2CC2)c1
InChIInChI=1S/C21H32N2O3/c1-25-19-10-11-20(26-2)17(14-19)15-23(18-8-9-18)16-21(24)22-12-6-4-3-5-7-13-22/h10-11,14,18H,3-9,12-13,15-16H2,1-2H3
InChIKeyNRSCYIYOEPPOOD-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.46
Rot. Bonds7

About 1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone

1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone (PubChem CID 134007217) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone
PubChem CID134007217
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone
SMILESCOc1ccc(OC)c(CN(CC(=O)N2CCCCCCC2)C2CC2)c1
InChIInChI=1S/C21H32N2O3/c1-25-19-10-11-20(26-2)17(14-19)15-23(18-8-9-18)16-21(24)22-12-6-4-3-5-7-13-22/h10-11,14,18H,3-9,12-13,15-16H2,1-2H3
InChIKeyNRSCYIYOEPPOOD-UHFFFAOYSA-N
XLogP3.46
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-N-propan-2-ylacetamide
CID 34979795
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46595563
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol
CID 177146084
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-N-(4-methylphenyl)acetamide
CID 34978448
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 110800516
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetamide
CID 34960365
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;N-methylmethanamine
CID 177146153
2-(2,5-dimethoxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98022284
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine
CID 177146134

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone (CID 134007217) is 1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone is COc1ccc(OC)c(CN(CC(=O)N2CCCCCCC2)C2CC2)c1.
What is the InChIKey of 1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone?
The InChIKey is NRSCYIYOEPPOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-25-19-10-11-20(26-2)17(14-19)15-23(18-8-9-18)16-21(24)22-12-6-4-3-5-7-13-22/h10-11,14,18H,3-9,12-13,15-16H2,1-2H3.
What are the key properties of 1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone?
1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone has a molecular weight of 360.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone is sourced from PubChem (CID 134007217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).