N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide

C14H16N2O2 — CID 159077853

IUPACN-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide
SMILESCNC(=O)C(C)(C)NC(=O)C1=C2C=CC=C2C=C1
InChIInChI=1S/C14H16N2O2/c1-14(2,13(18)15-3)16-12(17)11-8-7-9-5-4-6-10(9)11/h4-8H,1-3H3,(H,15,18)(H,16,17)
InChIKeyKALXWHCOISFDMI-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.99
Rot. Bonds3

About N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide

N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide (PubChem CID 159077853) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide
PubChem CID159077853
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC NameN-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide
SMILESCNC(=O)C(C)(C)NC(=O)C1=C2C=CC=C2C=C1
InChIInChI=1S/C14H16N2O2/c1-14(2,13(18)15-3)16-12(17)11-8-7-9-5-4-6-10(9)11/h4-8H,1-3H3,(H,15,18)(H,16,17)
InChIKeyKALXWHCOISFDMI-UHFFFAOYSA-N
XLogP0.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide (CID 159077853) is N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide is CNC(=O)C(C)(C)NC(=O)C1=C2C=CC=C2C=C1.
What is the InChIKey of N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide?
The InChIKey is KALXWHCOISFDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,13(18)15-3)16-12(17)11-8-7-9-5-4-6-10(9)11/h4-8H,1-3H3,(H,15,18)(H,16,17).
What are the key properties of N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide?
N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide has a molecular weight of 244.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 159077853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).