N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide

C21H25N2O+ — CID 11188805

IUPACN-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide
SMILESCC1=[N+](CCCC(=O)Nc2ccccc2)c2ccccc2C1(C)C
InChIInChI=1S/C21H24N2O/c1-16-21(2,3)18-12-7-8-13-19(18)23(16)15-9-14-20(24)22-17-10-5-4-6-11-17/h4-8,10-13H,9,14-15H2,1-3H3/p+1
InChIKeyXWNFHERHQMZICC-UHFFFAOYSA-O
MW321.44 g/mol
LogP4.50
Rot. Bonds5

About N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide

N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide (PubChem CID 11188805) has the molecular formula C21H25N2O+ and a molecular weight of 321.44 g/mol. Its IUPAC name is N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide.

Molecular Properties

Compound NameN-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide
PubChem CID11188805
Molecular FormulaC21H25N2O+
Molecular Weight321.44 g/mol
Exact Mass321.20
IUPAC NameN-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide
SMILESCC1=[N+](CCCC(=O)Nc2ccccc2)c2ccccc2C1(C)C
InChIInChI=1S/C21H24N2O/c1-16-21(2,3)18-12-7-8-13-19(18)23(16)15-9-14-20(24)22-17-10-5-4-6-11-17/h4-8,10-13H,9,14-15H2,1-3H3/p+1
InChIKeyXWNFHERHQMZICC-UHFFFAOYSA-O
XLogP4.50
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium
CID 132941594
2-[4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]acetic acid
CID 87274748
N-phenylpentacosanamide
CID 19025260
N-phenyl-10-sulfanyldecanamide
CID 89127946
N-phenyl-9-sulfanylnonanamide
CID 89127947
N-phenylheptatetracontanamide
CID 150503307
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
4-(methylamino)-N-phenylbutanamide;hydrochloride
CID 75493451
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
5-methylsulfanyl-N-phenylpentanamide
CID 57105237
6-oxo-N-phenylhexanamide
CID 19422082

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide?
The IUPAC name of N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide (CID 11188805) is N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide.
What is the SMILES notation for N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide?
The canonical SMILES for N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide is CC1=[N+](CCCC(=O)Nc2ccccc2)c2ccccc2C1(C)C.
What is the InChIKey of N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide?
The InChIKey is XWNFHERHQMZICC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O/c1-16-21(2,3)18-12-7-8-13-19(18)23(16)15-9-14-20(24)22-17-10-5-4-6-11-17/h4-8,10-13H,9,14-15H2,1-3H3/p+1.
What are the key properties of N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide?
N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide has a molecular weight of 321.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide is sourced from PubChem (CID 11188805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).