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

C35H64N2O4 — CID 142313494

IUPACN-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide;2,3-dimethylbut-1-ene;ethane
SMILESC=C(C)C(C)C.CC.CCC(CC)N(CC(OC)OC)C(=O)CCOCCc1cccc(CN2CCC(C)CC2)c1
InChIInChI=1S/C27H46N2O4.C6H12.C2H6/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;1-5(2)6(3)4;1-2/h8-10,19,22,25,27H,6-7,11-18,20-21H2,1-5H3;6H,1H2,2-4H3;1-2H3
InChIKeyYQRRUNKRRWFPGQ-UHFFFAOYSA-N
MW576.91 g/mol
LogP7.75
Rot. Bonds16

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

N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide;2,3-dimethylbut-1-ene;ethane (PubChem CID 142313494) has the molecular formula C35H64N2O4 and a molecular weight of 576.91 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide;2,3-dimethylbut-1-ene;ethane.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide;2,3-dimethylbut-1-ene;ethane
PubChem CID142313494
Molecular FormulaC35H64N2O4
Molecular Weight576.91 g/mol
Exact Mass576.49
IUPAC NameN-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide;2,3-dimethylbut-1-ene;ethane
SMILESC=C(C)C(C)C.CC.CCC(CC)N(CC(OC)OC)C(=O)CCOCCc1cccc(CN2CCC(C)CC2)c1
InChIInChI=1S/C27H46N2O4.C6H12.C2H6/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;1-5(2)6(3)4;1-2/h8-10,19,22,25,27H,6-7,11-18,20-21H2,1-5H3;6H,1H2,2-4H3;1-2H3
InChIKeyYQRRUNKRRWFPGQ-UHFFFAOYSA-N
XLogP7.75
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 57.75
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-(4-fluorophenyl)ethoxy]propanamide
CID 59224551
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-(3-fluorophenyl)ethoxy]propanamide
CID 59224613
3-(3-Cyanophenethoxy)-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
CID 58168555
N-Cyclohexyl-N-(2,2-dimethoxyethyl)-3-phenethoxypropanamide
CID 59224562
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanamide
CID 59290385
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide
CID 59290478
N-Benzyl-N-(2,2-diethoxyethyl)-3-phenethyloxy-propanamide
CID 68703095
N-(2,2-Diethyloxyethyl)-N-phenethyl-3-phenethyloxy-propanamide
CID 68703797
N-Cyclohexyl-N-(2,2-dimethoxyethyl)-3-(3-(N-hydroxycarbamimidoyl)phenethoxy)propanamide
CID 72247746
CID 88902186
CID 88902186
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide
CID 89121014
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide
CID 90974092

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;2,3-dimethylbut-1-ene;ethane?
The IUPAC name of N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide;2,3-dimethylbut-1-ene;ethane (CID 142313494) is N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide;2,3-dimethylbut-1-ene;ethane.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide;2,3-dimethylbut-1-ene;ethane?
The canonical SMILES for N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide;2,3-dimethylbut-1-ene;ethane is C=C(C)C(C)C.CC.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;2,3-dimethylbut-1-ene;ethane?
The InChIKey is YQRRUNKRRWFPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O4.C6H12.C2H6/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;1-5(2)6(3)4;1-2/h8-10,19,22,25,27H,6-7,11-18,20-21H2,1-5H3;6H,1H2,2-4H3;1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide;2,3-dimethylbut-1-ene;ethane?
N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide;2,3-dimethylbut-1-ene;ethane has a molecular weight of 576.91 g/mol, XLogP of 7.75, 16 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;2,3-dimethylbut-1-ene;ethane is sourced from PubChem (CID 142313494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).