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

C22H37IN2O — CID 10140176

IUPAC(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide iodide
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)NCCC[N+]2(C)CCCCC2)cc1.[I-]
InChIInChI=1S/C22H36N2O.HI/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;1H/t19-;/m1./s1
InChIKeyCQECGMFUMPDYPA-FSRHSHDFSA-N
MW472.46 g/mol
LogP1.13
Rot. Bonds8

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

(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide iodide (PubChem CID 10140176) has the molecular formula C22H37IN2O and a molecular weight of 472.46 g/mol. Its IUPAC name is (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide iodide.

Molecular Properties

Compound Name(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide iodide
PubChem CID10140176
Molecular FormulaC22H37IN2O
Molecular Weight472.46 g/mol
Exact Mass472.20
IUPAC Name(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide iodide
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)NCCC[N+]2(C)CCCCC2)cc1.[I-]
InChIInChI=1S/C22H36N2O.HI/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;1H/t19-;/m1./s1
InChIKeyCQECGMFUMPDYPA-FSRHSHDFSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 10140177
(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 iodide?
The IUPAC name of (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide iodide (CID 10140176) is (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide iodide.
What is the SMILES notation for (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide iodide?
The canonical SMILES for (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide iodide is CC(C)Cc1ccc([C@@H](C)C(=O)NCCC[N+]2(C)CCCCC2)cc1.[I-].
What is the InChIKey of (2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide iodide?
The InChIKey is CQECGMFUMPDYPA-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H36N2O.HI/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;1H/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 iodide?
(2R)-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide iodide has a molecular weight of 472.46 g/mol, XLogP of 1.13, 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 iodide is sourced from PubChem (CID 10140176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).