N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide

C33H38N2O4 — CID 170566194

IUPACN-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide
SMILESCC(C)(C)c1ccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C33H38N2O4/c1-33(2,3)27-13-8-24(9-14-27)21-35(32(37)26-6-4-5-7-26)28-15-10-23(11-16-28)19-31(36)34-20-25-12-17-29-30(18-25)39-22-38-29/h8-18,26H,4-7,19-22H2,1-3H3,(H,34,36)
InChIKeyFOENCXMMLSNUMB-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.30
Rot. Bonds8

About N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide

N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide (PubChem CID 170566194) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide
PubChem CID170566194
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC NameN-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide
SMILESCC(C)(C)c1ccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C33H38N2O4/c1-33(2,3)27-13-8-24(9-14-27)21-35(32(37)26-6-4-5-7-26)28-15-10-23(11-16-28)19-31(36)34-20-25-12-17-29-30(18-25)39-22-38-29/h8-18,26H,4-7,19-22H2,1-3H3,(H,34,36)
InChIKeyFOENCXMMLSNUMB-UHFFFAOYSA-N
XLogP6.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide (CID 170566194) is N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide is CC(C)(C)c1ccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide?
The InChIKey is FOENCXMMLSNUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-33(2,3)27-13-8-24(9-14-27)21-35(32(37)26-6-4-5-7-26)28-15-10-23(11-16-28)19-31(36)34-20-25-12-17-29-30(18-25)39-22-38-29/h8-18,26H,4-7,19-22H2,1-3H3,(H,34,36).
What are the key properties of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide?
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide has a molecular weight of 526.68 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-[(4-tert-butylphenyl)methyl]cyclopentanecarboxamide is sourced from PubChem (CID 170566194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).