N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide

C29H31N3O4 — CID 55633083

IUPACN-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
SMILESCC(=O)Nc1cccc(C(C)N(Cc2ccccc2)C(=O)COc2cccc(NC(=O)C3CC3)c2)c1
InChIInChI=1S/C29H31N3O4/c1-20(24-10-6-11-25(16-24)30-21(2)33)32(18-22-8-4-3-5-9-22)28(34)19-36-27-13-7-12-26(17-27)31-29(35)23-14-15-23/h3-13,16-17,20,23H,14-15,18-19H2,1-2H3,(H,30,33)(H,31,35)
InChIKeyFFJXOPNRPUOTDR-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.16
Rot. Bonds10

About N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide

N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide (PubChem CID 55633083) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
PubChem CID55633083
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
SMILESCC(=O)Nc1cccc(C(C)N(Cc2ccccc2)C(=O)COc2cccc(NC(=O)C3CC3)c2)c1
InChIInChI=1S/C29H31N3O4/c1-20(24-10-6-11-25(16-24)30-21(2)33)32(18-22-8-4-3-5-9-22)28(34)19-36-27-13-7-12-26(17-27)31-29(35)23-14-15-23/h3-13,16-17,20,23H,14-15,18-19H2,1-2H3,(H,30,33)(H,31,35)
InChIKeyFFJXOPNRPUOTDR-UHFFFAOYSA-N
XLogP5.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55632381
N-[(1R)-1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(2,3-dimethylphenoxy)acetamide
CID 41046714
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-methylbutanamide
CID 55505497
N-[(1S)-1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(2-methoxyphenyl)acetamide
CID 30126182
4-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672572
N-[3-[2-(3-aminobutylamino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 119498857
N-[3-[2-[(3-methyl-2-phenylbutyl)amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46433039
N-[3-[2-[(4-tert-butylphenyl)methyl-methylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46481265
N-[3-[2-(2,2-diphenylethylamino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55616709
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16611716
2-(3-acetamidophenoxy)-N-benzyl-N-(2-phenylethyl)acetamide
CID 7698005
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide (CID 55633083) is N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide is CC(=O)Nc1cccc(C(C)N(Cc2ccccc2)C(=O)COc2cccc(NC(=O)C3CC3)c2)c1.
What is the InChIKey of N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
The InChIKey is FFJXOPNRPUOTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20(24-10-6-11-25(16-24)30-21(2)33)32(18-22-8-4-3-5-9-22)28(34)19-36-27-13-7-12-26(17-27)31-29(35)23-14-15-23/h3-13,16-17,20,23H,14-15,18-19H2,1-2H3,(H,30,33)(H,31,35).
What are the key properties of N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide has a molecular weight of 485.58 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-(3-acetamidophenyl)ethyl-benzylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 55633083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).