(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C22H37N2O+ — CID 10140177

IUPAC(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)NCCC[N+]2(C)CCCCC2)cc1
InChIInChI=1S/C22H36N2O/c1-18(2)17-20-9-11-21(12-10-20)19(3)22(25)23-13-8-16-24(4)14-6-5-7-15-24/h9-12,18-19H,5-8,13-17H2,1-4H3/p+1/t19-/m1/s1
InChIKeyTWJDBOHTROXXQT-LJQANCHMSA-O
MW345.55 g/mol
LogP4.13
Rot. Bonds8

About (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide

(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 10140177) has the molecular formula C22H37N2O+ and a molecular weight of 345.55 g/mol. Its IUPAC name is (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID10140177
Molecular FormulaC22H37N2O+
Molecular Weight345.55 g/mol
Exact Mass345.29
IUPAC Name(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)NCCC[N+]2(C)CCCCC2)cc1
InChIInChI=1S/C22H36N2O/c1-18(2)17-20-9-11-21(12-10-20)19(3)22(25)23-13-8-16-24(4)14-6-5-7-15-24/h9-12,18-19H,5-8,13-17H2,1-4H3/p+1/t19-/m1/s1
InChIKeyTWJDBOHTROXXQT-LJQANCHMSA-O
XLogP4.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.55
LogP ≤ 54.13
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'}

Analyze (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide iodide
CID 10140176
(2R)-N-[3-(methylamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11482780
trimethyl-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propyl]azanium
CID 10274425
2-[4-(2-methylpropyl)phenyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 71064255
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 25019144
triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium
CID 22218584
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-[4-(2-methylpropyl)phenyl]-N-(pyrrolidin-1-ylmethyl)propanamide
CID 10062669
(2R)-N-ethyl-2-[4-(2-methylpropyl)phenyl]propanamide;molecular hydrogen
CID 166540473
2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetic acid
CID 101407950

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 10140177) is (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide is CC(C)Cc1ccc([C@@H](C)C(=O)NCCC[N+]2(C)CCCCC2)cc1.
What is the InChIKey of (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is TWJDBOHTROXXQT-LJQANCHMSA-O. The full InChI is InChI=1S/C22H36N2O/c1-18(2)17-20-9-11-21(12-10-20)19(3)22(25)23-13-8-16-24(4)14-6-5-7-15-24/h9-12,18-19H,5-8,13-17H2,1-4H3/p+1/t19-/m1/s1.
What are the key properties of (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 345.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 10140177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).