N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide

C16H20N2O2 — CID 175780118

IUPACN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide
SMILESCNC(=O)C(NC(=O)C1=CC=C2C=CC=C21)C(C)(C)C
InChIInChI=1S/C16H20N2O2/c1-16(2,3)13(15(20)17-4)18-14(19)12-9-8-10-6-5-7-11(10)12/h5-9,13H,1-4H3,(H,17,20)(H,18,19)
InChIKeyGPAUKUWZNAEPNY-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.63
Rot. Bonds3

About N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide

N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide (PubChem CID 175780118) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide
PubChem CID175780118
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide
SMILESCNC(=O)C(NC(=O)C1=CC=C2C=CC=C21)C(C)(C)C
InChIInChI=1S/C16H20N2O2/c1-16(2,3)13(15(20)17-4)18-14(19)12-9-8-10-6-5-7-11(10)12/h5-9,13H,1-4H3,(H,17,20)(H,18,19)
InChIKeyGPAUKUWZNAEPNY-UHFFFAOYSA-N
XLogP1.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide (CID 175780118) is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide is CNC(=O)C(NC(=O)C1=CC=C2C=CC=C21)C(C)(C)C.
What is the InChIKey of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide?
The InChIKey is GPAUKUWZNAEPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)13(15(20)17-4)18-14(19)12-9-8-10-6-5-7-11(10)12/h5-9,13H,1-4H3,(H,17,20)(H,18,19).
What are the key properties of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide?
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 175780118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).