N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide

C30H41NO2 — CID 91487055

IUPACN-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide
SMILESCCCC(C)C1CCCCC(CC2Cc3ccccc3C2Oc2cccc(NC(C)=O)c2)C1
InChIInChI=1S/C30H41NO2/c1-4-10-21(2)24-12-6-5-11-23(17-24)18-26-19-25-13-7-8-16-29(25)30(26)33-28-15-9-14-27(20-28)31-22(3)32/h7-9,13-16,20-21,23-24,26,30H,4-6,10-12,17-19H2,1-3H3,(H,31,32)
InChIKeyMZNBFUHUXQRLLJ-UHFFFAOYSA-N
MW447.66 g/mol
LogP7.96
Rot. Bonds8

About N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide

N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide (PubChem CID 91487055) has the molecular formula C30H41NO2 and a molecular weight of 447.66 g/mol. Its IUPAC name is N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide
PubChem CID91487055
Molecular FormulaC30H41NO2
Molecular Weight447.66 g/mol
Exact Mass447.31
IUPAC NameN-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide
SMILESCCCC(C)C1CCCCC(CC2Cc3ccccc3C2Oc2cccc(NC(C)=O)c2)C1
InChIInChI=1S/C30H41NO2/c1-4-10-21(2)24-12-6-5-11-23(17-24)18-26-19-25-13-7-8-16-29(25)30(26)33-28-15-9-14-27(20-28)31-22(3)32/h7-9,13-16,20-21,23-24,26,30H,4-6,10-12,17-19H2,1-3H3,(H,31,32)
InChIKeyMZNBFUHUXQRLLJ-UHFFFAOYSA-N
XLogP7.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide?
The IUPAC name of N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide (CID 91487055) is N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide?
The canonical SMILES for N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide is CCCC(C)C1CCCCC(CC2Cc3ccccc3C2Oc2cccc(NC(C)=O)c2)C1.
What is the InChIKey of N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide?
The InChIKey is MZNBFUHUXQRLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO2/c1-4-10-21(2)24-12-6-5-11-23(17-24)18-26-19-25-13-7-8-16-29(25)30(26)33-28-15-9-14-27(20-28)31-22(3)32/h7-9,13-16,20-21,23-24,26,30H,4-6,10-12,17-19H2,1-3H3,(H,31,32).
What are the key properties of N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide?
N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide has a molecular weight of 447.66 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide is sourced from PubChem (CID 91487055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).