N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide

C20H29N3O2 — CID 108518983

IUPACN-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(=O)NCc2cccc(CN)c2)C1
InChIInChI=1S/C20H29N3O2/c1-19(2)8-16-9-20(3,12-19)13-23(16)18(25)17(24)22-11-15-6-4-5-14(7-15)10-21/h4-7,16H,8-13,21H2,1-3H3,(H,22,24)
InChIKeyCPJPWIKZROCTCF-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.19
Rot. Bonds3

About N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide

N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide (PubChem CID 108518983) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
PubChem CID108518983
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(=O)NCc2cccc(CN)c2)C1
InChIInChI=1S/C20H29N3O2/c1-19(2)8-16-9-20(3,12-19)13-23(16)18(25)17(24)22-11-15-6-4-5-14(7-15)10-21/h4-7,16H,8-13,21H2,1-3H3,(H,22,24)
InChIKeyCPJPWIKZROCTCF-UHFFFAOYSA-N
XLogP2.19
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108529023
3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide
CID 91192451
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
N-[[3-(aminomethyl)phenyl]methyl]-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108518907
N-(4-amino-2-chlorophenyl)-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108516140
2-amino-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7268032
N-(3-hydroxyphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108895826
2-oxo-N-(2-propan-2-ylphenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108500567
N'-[[3-(aminomethyl)phenyl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108518093
N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108881051
N-(4-aminophenyl)-2-oxo-N-phenyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108525389
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide (CID 108518983) is N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide is CC1(C)CC2CC(C)(CN2C(=O)C(=O)NCc2cccc(CN)c2)C1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide?
The InChIKey is CPJPWIKZROCTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-19(2)8-16-9-20(3,12-19)13-23(16)18(25)17(24)22-11-15-6-4-5-14(7-15)10-21/h4-7,16H,8-13,21H2,1-3H3,(H,22,24).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide?
N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide has a molecular weight of 343.47 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide is sourced from PubChem (CID 108518983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).