N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide

C27H36N2O2 — CID 71844429

IUPACN-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide
SMILESCc1ccccc1C1(C(=O)NCCC2CC(C)N(Cc3ccccc3)C2)CCOCC1
InChIInChI=1S/C27H36N2O2/c1-21-8-6-7-11-25(21)27(13-16-31-17-14-27)26(30)28-15-12-24-18-22(2)29(20-24)19-23-9-4-3-5-10-23/h3-11,22,24H,12-20H2,1-2H3,(H,28,30)
InChIKeySCYBOAMVUQGKCM-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.46
Rot. Bonds7

About N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide

N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide (PubChem CID 71844429) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide
PubChem CID71844429
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC NameN-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide
SMILESCc1ccccc1C1(C(=O)NCCC2CC(C)N(Cc3ccccc3)C2)CCOCC1
InChIInChI=1S/C27H36N2O2/c1-21-8-6-7-11-25(21)27(13-16-31-17-14-27)26(30)28-15-12-24-18-22(2)29(20-24)19-23-9-4-3-5-10-23/h3-11,22,24H,12-20H2,1-2H3,(H,28,30)
InChIKeySCYBOAMVUQGKCM-UHFFFAOYSA-N
XLogP4.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide?
The IUPAC name of N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide (CID 71844429) is N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide?
The canonical SMILES for N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide is Cc1ccccc1C1(C(=O)NCCC2CC(C)N(Cc3ccccc3)C2)CCOCC1.
What is the InChIKey of N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide?
The InChIKey is SCYBOAMVUQGKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-21-8-6-7-11-25(21)27(13-16-31-17-14-27)26(30)28-15-12-24-18-22(2)29(20-24)19-23-9-4-3-5-10-23/h3-11,22,24H,12-20H2,1-2H3,(H,28,30).
What are the key properties of N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide?
N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzyl-5-methylpyrrolidin-3-yl)ethyl]-4-(2-methylphenyl)oxane-4-carboxamide is sourced from PubChem (CID 71844429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).