N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide

C20H31N3O2 — CID 120807781

IUPACN-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(CC(C)C)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C20H31N3O2/c1-14(2)11-17(19(25)23-10-9-20(4,12-21)13-23)22-18(24)16-8-6-5-7-15(16)3/h5-8,14,17H,9-13,21H2,1-4H3,(H,22,24)
InChIKeyGIYVYPBORZBWKN-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.34
Rot. Bonds6

About N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide

N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide (PubChem CID 120807781) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
PubChem CID120807781
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(CC(C)C)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C20H31N3O2/c1-14(2)11-17(19(25)23-10-9-20(4,12-21)13-23)22-18(24)16-8-6-5-7-15(16)3/h5-8,14,17H,9-13,21H2,1-4H3,(H,22,24)
InChIKeyGIYVYPBORZBWKN-UHFFFAOYSA-N
XLogP2.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide (CID 120807781) is N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(CC(C)C)C(=O)N1CCC(C)(CN)C1.
What is the InChIKey of N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
The InChIKey is GIYVYPBORZBWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14(2)11-17(19(25)23-10-9-20(4,12-21)13-23)22-18(24)16-8-6-5-7-15(16)3/h5-8,14,17H,9-13,21H2,1-4H3,(H,22,24).
What are the key properties of N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide?
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide has a molecular weight of 345.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 120807781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).