N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide

C27H46N2O4 — CID 142313495

IUPACN-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide
SMILESCCC(CC)N(CC(OC)OC)C(=O)CCOCCc1cccc(CN2CCC(C)CC2)c1
InChIInChI=1S/C27H46N2O4/c1-6-25(7-2)29(21-27(31-4)32-5)26(30)14-18-33-17-13-23-9-8-10-24(19-23)20-28-15-11-22(3)12-16-28/h8-10,19,22,25,27H,6-7,11-18,20-21H2,1-5H3
InChIKeyIOGCVTKWAIOISB-UHFFFAOYSA-N
MW462.68 g/mol
LogP4.50
Rot. Bonds15

About N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide

N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide (PubChem CID 142313495) has the molecular formula C27H46N2O4 and a molecular weight of 462.68 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide
PubChem CID142313495
Molecular FormulaC27H46N2O4
Molecular Weight462.68 g/mol
Exact Mass462.35
IUPAC NameN-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide
SMILESCCC(CC)N(CC(OC)OC)C(=O)CCOCCc1cccc(CN2CCC(C)CC2)c1
InChIInChI=1S/C27H46N2O4/c1-6-25(7-2)29(21-27(31-4)32-5)26(30)14-18-33-17-13-23-9-8-10-24(19-23)20-28-15-11-22(3)12-16-28/h8-10,19,22,25,27H,6-7,11-18,20-21H2,1-5H3
InChIKeyIOGCVTKWAIOISB-UHFFFAOYSA-N
XLogP4.50
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide (CID 142313495) is N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide is CCC(CC)N(CC(OC)OC)C(=O)CCOCCc1cccc(CN2CCC(C)CC2)c1.
What is the InChIKey of N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide?
The InChIKey is IOGCVTKWAIOISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O4/c1-6-25(7-2)29(21-27(31-4)32-5)26(30)14-18-33-17-13-23-9-8-10-24(19-23)20-28-15-11-22(3)12-16-28/h8-10,19,22,25,27H,6-7,11-18,20-21H2,1-5H3.
What are the key properties of N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide?
N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide has a molecular weight of 462.68 g/mol, XLogP of 4.50, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide is sourced from PubChem (CID 142313495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).