[1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate

C33H39NO4 — CID 163965859

IUPAC[1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate
SMILESCCC(CC)N(Cc1ccccc1)CC(COc1cccc2c1-c1ccccc1C2=O)OC(=O)C(C)(C)C
InChIInChI=1S/C33H39NO4/c1-6-24(7-2)34(20-23-14-9-8-10-15-23)21-25(38-32(36)33(3,4)5)22-37-29-19-13-18-28-30(29)26-16-11-12-17-27(26)31(28)35/h8-19,24-25H,6-7,20-22H2,1-5H3
InChIKeySLRVFMKCKFNYPD-UHFFFAOYSA-N
MW513.68 g/mol
LogP6.93
Rot. Bonds11

About [1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate

[1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 163965859) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is [1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate
PubChem CID163965859
Molecular FormulaC33H39NO4
Molecular Weight513.68 g/mol
Exact Mass513.29
IUPAC Name[1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate
SMILESCCC(CC)N(Cc1ccccc1)CC(COc1cccc2c1-c1ccccc1C2=O)OC(=O)C(C)(C)C
InChIInChI=1S/C33H39NO4/c1-6-24(7-2)34(20-23-14-9-8-10-15-23)21-25(38-32(36)33(3,4)5)22-37-29-19-13-18-28-30(29)26-16-11-12-17-27(26)31(28)35/h8-19,24-25H,6-7,20-22H2,1-5H3
InChIKeySLRVFMKCKFNYPD-UHFFFAOYSA-N
XLogP6.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-{5-[Ethyl-(2-methoxy-benzyl)-amino]-pentyl}-5,6-dimethoxy-indan-1-one
CID 10251832
2-{4-[Ethyl-(2-methoxy-benzyl)-amino]-butyl}-5,6-dimethoxy-indan-1-one
CID 11742369
2-{6-[Ethyl-(2-methoxy-benzyl)-amino]-hexyl}-5,6-dimethoxy-indan-1-one
CID 9980629
2-Benzyl-4-(2-hydroxy-3-(piperidin-1-yl)propoxy)-2,3-dihydroinden-1-one
CID 15837899
2-{4-[(Benzylmethylamino)methyl]benzylidene}-6-(6-diethylaminohexyloxy)indan-1-one
CID 46228789
2-{4-[(Benzylmethylamino)methyl]benzylidene}-6-(7-diethylaminoheptyloxy)indan-1-one
CID 46228809
2-{4-[(Benzylmethylamino)methyl]benzylidene}-5-(2-diethylaminoethoxy)indan-1-one
CID 46228688
2-{4-[(Benzylmethylamino)methyl]benzylidene}-5-(3-diethylaminopropoxy)indan-1-one
CID 46228721
2-{4-[(Benzylmethylamino)methyl]benzylidene}-5-(4-diethylaminobutoxy)indan-1-one
CID 46228722
2-{4-[(Benzylmethylamino)methyl]benzylidene}-6-(2-diethylaminoethoxy)indan-1-one
CID 46228723
2-{4-[(Benzylmethylamino)methyl]benzylidene}-6-(3-diethylaminopropoxy)indan-1-one
CID 46228724
(1-Benzylpiperidin-4-yl) 5,6-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 137646773

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate (CID 163965859) is [1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate is CCC(CC)N(Cc1ccccc1)CC(COc1cccc2c1-c1ccccc1C2=O)OC(=O)C(C)(C)C.
What is the InChIKey of [1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is SLRVFMKCKFNYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO4/c1-6-24(7-2)34(20-23-14-9-8-10-15-23)21-25(38-32(36)33(3,4)5)22-37-29-19-13-18-28-30(29)26-16-11-12-17-27(26)31(28)35/h8-19,24-25H,6-7,20-22H2,1-5H3.
What are the key properties of [1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate?
[1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 513.68 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(pentan-3-yl)amino]-3-(9-oxofluoren-4-yl)oxypropan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163965859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).