N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide

C18H23NO3 — CID 122157408

IUPACN,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide
SMILESCCC(C)N(C(=O)c1cc2ccccc2c(=O)o1)C(C)CC
InChIInChI=1S/C18H23NO3/c1-5-12(3)19(13(4)6-2)17(20)16-11-14-9-7-8-10-15(14)18(21)22-16/h7-13H,5-6H2,1-4H3
InChIKeyHXWYULXMJZIVCS-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.83
Rot. Bonds5

About N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide

N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide (PubChem CID 122157408) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide
PubChem CID122157408
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC NameN,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide
SMILESCCC(C)N(C(=O)c1cc2ccccc2c(=O)o1)C(C)CC
InChIInChI=1S/C18H23NO3/c1-5-12(3)19(13(4)6-2)17(20)16-11-14-9-7-8-10-15(14)18(21)22-16/h7-13H,5-6H2,1-4H3
InChIKeyHXWYULXMJZIVCS-UHFFFAOYSA-N
XLogP3.83
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-ethylhexyl]-1-oxoisochromene-3-carboxamide
CID 7045420
3-(1-hydroxyethyl)isochromen-1-one
CID 11171487
3-[(2S)-2-hydroxypropyl]isochromen-1-one
CID 25058370
1-oxo-N-[(3R)-oxolan-3-yl]-N-phenylisochromene-3-carboxamide
CID 124726752
7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide
CID 154788824
4-oxo-N,N-di(propan-2-yl)chromene-2-carboxamide
CID 15041163
3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one
CID 172882133
3-(1-aminoethyl)isochromen-1-one
CID 123222281
3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one
CID 154755476
3-(methylamino)isochromen-1-one
CID 139097561
N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide
CID 753024
N,N-di(butan-2-yl)-2-chlorobenzamide
CID 4225702

Frequently Asked Questions

What is the IUPAC name of N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide (CID 122157408) is N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide is CCC(C)N(C(=O)c1cc2ccccc2c(=O)o1)C(C)CC.
What is the InChIKey of N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide?
The InChIKey is HXWYULXMJZIVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-5-12(3)19(13(4)6-2)17(20)16-11-14-9-7-8-10-15(14)18(21)22-16/h7-13H,5-6H2,1-4H3.
What are the key properties of N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide?
N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(butan-2-yl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 122157408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).