4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide

C31H47N3O5 — CID 143294961

IUPAC4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide
SMILESCN(CC1CCNC1)C(=O)Cc1ccccc1.COCCOCC1=C(OC)C=CCC(C(=O)N(C)C(C)C)=C1
InChIInChI=1S/C17H27NO4.C14H20N2O/c1-13(2)18(3)17(19)14-7-6-8-16(21-5)15(11-14)12-22-10-9-20-4;1-16(11-13-7-8-15-10-13)14(17)9-12-5-3-2-4-6-12/h6,8,11,13H,7,9-10,12H2,1-5H3;2-6,13,15H,7-11H2,1H3
InChIKeyYRDGKJPICGOPCJ-UHFFFAOYSA-N
MW541.73 g/mol
LogP3.60
Rot. Bonds12

About 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide

4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide (PubChem CID 143294961) has the molecular formula C31H47N3O5 and a molecular weight of 541.73 g/mol. Its IUPAC name is 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide
PubChem CID143294961
Molecular FormulaC31H47N3O5
Molecular Weight541.73 g/mol
Exact Mass541.35
IUPAC Name4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide
SMILESCN(CC1CCNC1)C(=O)Cc1ccccc1.COCCOCC1=C(OC)C=CCC(C(=O)N(C)C(C)C)=C1
InChIInChI=1S/C17H27NO4.C14H20N2O/c1-13(2)18(3)17(19)14-7-6-8-16(21-5)15(11-14)12-22-10-9-20-4;1-16(11-13-7-8-15-10-13)14(17)9-12-5-3-2-4-6-12/h6,8,11,13H,7,9-10,12H2,1-5H3;2-6,13,15H,7-11H2,1H3
InChIKeyYRDGKJPICGOPCJ-UHFFFAOYSA-N
XLogP3.60
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.73
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide?
The IUPAC name of 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide (CID 143294961) is 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide.
What is the SMILES notation for 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide?
The canonical SMILES for 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide is CN(CC1CCNC1)C(=O)Cc1ccccc1.COCCOCC1=C(OC)C=CCC(C(=O)N(C)C(C)C)=C1.
What is the InChIKey of 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide?
The InChIKey is YRDGKJPICGOPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4.C14H20N2O/c1-13(2)18(3)17(19)14-7-6-8-16(21-5)15(11-14)12-22-10-9-20-4;1-16(11-13-7-8-15-10-13)14(17)9-12-5-3-2-4-6-12/h6,8,11,13H,7,9-10,12H2,1-5H3;2-6,13,15H,7-11H2,1H3.
What are the key properties of 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide?
4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide has a molecular weight of 541.73 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-methoxyethoxymethyl)-N-methyl-N-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide;N-methyl-2-phenyl-N-(pyrrolidin-3-ylmethyl)acetamide is sourced from PubChem (CID 143294961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).