triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium

C22H39N2O+ — CID 22218584

IUPACtriethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium
SMILESCC[N+](CC)(CC)CCCNC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H38N2O/c1-7-24(8-2,9-3)16-10-15-23-22(25)19(6)21-13-11-20(12-14-21)17-18(4)5/h11-14,18-19H,7-10,15-17H2,1-6H3/p+1
InChIKeyWCNWWKFXFSLAID-UHFFFAOYSA-O
MW347.57 g/mol
LogP4.37
Rot. Bonds11

About triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium

triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium (PubChem CID 22218584) has the molecular formula C22H39N2O+ and a molecular weight of 347.57 g/mol. Its IUPAC name is triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium.

Molecular Properties

Compound Nametriethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium
PubChem CID22218584
Molecular FormulaC22H39N2O+
Molecular Weight347.57 g/mol
Exact Mass347.31
IUPAC Nametriethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium
SMILESCC[N+](CC)(CC)CCCNC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H38N2O/c1-7-24(8-2,9-3)16-10-15-23-22(25)19(6)21-13-11-20(12-14-21)17-18(4)5/h11-14,18-19H,7-10,15-17H2,1-6H3/p+1
InChIKeyWCNWWKFXFSLAID-UHFFFAOYSA-O
XLogP4.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propyl]azanium
CID 10274425
(2R)-N-[3-(methylamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11482780
(2R)-N-ethyl-2-[4-(2-methylpropyl)phenyl]propanamide;molecular hydrogen
CID 166540473
3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
CID 85049753
(2R)-N-[3-(diaminomethylideneamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 121452328
N-(3,3-dimethylbutyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 118460057
2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetic acid
CID 101407950
N-butan-2-yl-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11841279
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-phenylethyl)propanamide
CID 1228331
(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 10140177
2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid
CID 170115875
2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 2736674

Frequently Asked Questions

What is the IUPAC name of triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium?
The IUPAC name of triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium (CID 22218584) is triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium.
What is the SMILES notation for triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium?
The canonical SMILES for triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium is CC[N+](CC)(CC)CCCNC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium?
The InChIKey is WCNWWKFXFSLAID-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H38N2O/c1-7-24(8-2,9-3)16-10-15-23-22(25)19(6)21-13-11-20(12-14-21)17-18(4)5/h11-14,18-19H,7-10,15-17H2,1-6H3/p+1.
What are the key properties of triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium?
triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium has a molecular weight of 347.57 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium is sourced from PubChem (CID 22218584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).