1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone

C24H35N3O — CID 160709205

IUPAC1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone
SMILESCN(CC1CN(C(=O)Cc2ccccc2N)C1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H35N3O/c1-26(16-24-10-17-6-18(11-24)8-19(7-17)12-24)13-20-14-27(15-20)23(28)9-21-4-2-3-5-22(21)25/h2-5,17-20H,6-16,25H2,1H3
InChIKeyAMEUGGMBVIJYLL-UHFFFAOYSA-N
MW381.56 g/mol
LogP3.42
Rot. Bonds6

About 1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone

1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone (PubChem CID 160709205) has the molecular formula C24H35N3O and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone.

Molecular Properties

Compound Name1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone
PubChem CID160709205
Molecular FormulaC24H35N3O
Molecular Weight381.56 g/mol
Exact Mass381.28
IUPAC Name1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone
SMILESCN(CC1CN(C(=O)Cc2ccccc2N)C1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H35N3O/c1-26(16-24-10-17-6-18(11-24)8-19(7-17)12-24)13-20-14-27(15-20)23(28)9-21-4-2-3-5-22(21)25/h2-5,17-20H,6-16,25H2,1H3
InChIKeyAMEUGGMBVIJYLL-UHFFFAOYSA-N
XLogP3.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone?
The IUPAC name of 1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone (CID 160709205) is 1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone.
What is the SMILES notation for 1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone?
The canonical SMILES for 1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone is CN(CC1CN(C(=O)Cc2ccccc2N)C1)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone?
The InChIKey is AMEUGGMBVIJYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O/c1-26(16-24-10-17-6-18(11-24)8-19(7-17)12-24)13-20-14-27(15-20)23(28)9-21-4-2-3-5-22(21)25/h2-5,17-20H,6-16,25H2,1H3.
What are the key properties of 1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone?
1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone has a molecular weight of 381.56 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-adamantylmethyl(methyl)amino]methyl]azetidin-1-yl]-2-(2-aminophenyl)ethanone is sourced from PubChem (CID 160709205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).