N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide

C21H24N2O2 — CID 68775114

IUPACN-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(C)CCN1C(=O)c2ccccc2C1C(=O)NCc1ccccc1
InChIInChI=1S/C21H24N2O2/c1-15(2)12-13-23-19(17-10-6-7-11-18(17)21(23)25)20(24)22-14-16-8-4-3-5-9-16/h3-11,15,19H,12-14H2,1-2H3,(H,22,24)
InChIKeyRLOCMVAFWPCDJY-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.55
Rot. Bonds6

About N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide

N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68775114) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68775114
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC NameN-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(C)CCN1C(=O)c2ccccc2C1C(=O)NCc1ccccc1
InChIInChI=1S/C21H24N2O2/c1-15(2)12-13-23-19(17-10-6-7-11-18(17)21(23)25)20(24)22-14-16-8-4-3-5-9-16/h3-11,15,19H,12-14H2,1-2H3,(H,22,24)
InChIKeyRLOCMVAFWPCDJY-UHFFFAOYSA-N
XLogP3.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 68851424
(3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28659876
3-oxo-N,2-dipropyl-1H-isoindole-1-carboxamide
CID 68771820
(1S)-N-(3-methoxypropyl)-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 92714959
(1R)-N-(3-methylbutyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-isoindole-1-carboxamide
CID 92730722
N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
CID 44543784
2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
CID 15996201
N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 68774221
(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28648875
N-[(3-chlorophenyl)methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 24967382
N-[(3-chlorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772752
3-oxo-2-(2-pyridin-3-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544645

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide (CID 68775114) is N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide is CC(C)CCN1C(=O)c2ccccc2C1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is RLOCMVAFWPCDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15(2)12-13-23-19(17-10-6-7-11-18(17)21(23)25)20(24)22-14-16-8-4-3-5-9-16/h3-11,15,19H,12-14H2,1-2H3,(H,22,24).
What are the key properties of N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide?
N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68775114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).