(2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium

C20H33N2O3+ — CID 59107228

IUPAC(2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium
SMILESCC(C)OCC(O)C[N+](C)(C)CCCNC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H32N2O3/c1-17(2)25-16-19(23)15-22(3,4)14-8-13-21-20(24)12-11-18-9-6-5-7-10-18/h5-7,9-12,17,19,23H,8,13-16H2,1-4H3/p+1
InChIKeyWWPTTZZFOXQOHP-UHFFFAOYSA-O
MW349.50 g/mol
LogP2.07
Rot. Bonds11

About (2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium

(2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium (PubChem CID 59107228) has the molecular formula C20H33N2O3+ and a molecular weight of 349.50 g/mol. Its IUPAC name is (2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium
PubChem CID59107228
Molecular FormulaC20H33N2O3+
Molecular Weight349.50 g/mol
Exact Mass349.25
IUPAC Name(2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium
SMILESCC(C)OCC(O)C[N+](C)(C)CCCNC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H32N2O3/c1-17(2)25-16-19(23)15-22(3,4)14-8-13-21-20(24)12-11-18-9-6-5-7-10-18/h5-7,9-12,17,19,23H,8,13-16H2,1-4H3/p+1
InChIKeyWWPTTZZFOXQOHP-UHFFFAOYSA-O
XLogP2.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Cinnamamide, N-(2-hydroxypropyl)-
CID 6434084
Cinnamamide, N-(2,3-dihydroxypropyl)-
CID 6252144
(E)-N-(2-hydroxypropyl)-3-(2-methylphenyl)prop-2-enamide
CID 43418454
(E)-N-(2-hydroxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 43418501
(E)-N-(2-hydroxybutyl)-3-phenylprop-2-enamide
CID 116242401
(E)-N-(2-hydroxybutyl)-3-(4-methylphenyl)prop-2-enamide
CID 113492657
Cinnamamide, N-(2-hydroxyethyl)-alpha-methyl-
CID 6434095
3-(acetylamino)-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
CID 50967498
(R)-2-Hydroxyputrescine dicinnamamide
CID 24744863
(2E)-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 2319063
N-(3-hydroxy-4,4-dimethylpentyl)-3-phenylprop-2-enamide
CID 71960774
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-phenylprop-2-enamide
CID 71961031

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium?
The IUPAC name of (2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium (CID 59107228) is (2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for (2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for (2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium is CC(C)OCC(O)C[N+](C)(C)CCCNC(=O)C=Cc1ccccc1.
What is the InChIKey of (2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium?
The InChIKey is WWPTTZZFOXQOHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32N2O3/c1-17(2)25-16-19(23)15-22(3,4)14-8-13-21-20(24)12-11-18-9-6-5-7-10-18/h5-7,9-12,17,19,23H,8,13-16H2,1-4H3/p+1.
What are the key properties of (2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium?
(2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium has a molecular weight of 349.50 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-propan-2-yloxypropyl)-dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 59107228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).