methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate

C27H32N2O2 — CID 68744230

IUPACmethyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate
SMILESCNc1cc(CCC(=O)OC)cc(-c2ccc3ccccc3c2)c1N(C)C1CCCC1
InChIInChI=1S/C27H32N2O2/c1-28-25-17-19(12-15-26(30)31-3)16-24(27(25)29(2)23-10-6-7-11-23)22-14-13-20-8-4-5-9-21(20)18-22/h4-5,8-9,13-14,16-18,23,28H,6-7,10-12,15H2,1-3H3
InChIKeyVDHPMGORDFXXCL-UHFFFAOYSA-N
MW416.57 g/mol
LogP6.03
Rot. Bonds7

About methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate

methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate (PubChem CID 68744230) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate
PubChem CID68744230
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Namemethyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate
SMILESCNc1cc(CCC(=O)OC)cc(-c2ccc3ccccc3c2)c1N(C)C1CCCC1
InChIInChI=1S/C27H32N2O2/c1-28-25-17-19(12-15-26(30)31-3)16-24(27(25)29(2)23-10-6-7-11-23)22-14-13-20-8-4-5-9-21(20)18-22/h4-5,8-9,13-14,16-18,23,28H,6-7,10-12,15H2,1-3H3
InChIKeyVDHPMGORDFXXCL-UHFFFAOYSA-N
XLogP6.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate?
The IUPAC name of methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate (CID 68744230) is methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate is CNc1cc(CCC(=O)OC)cc(-c2ccc3ccccc3c2)c1N(C)C1CCCC1.
What is the InChIKey of methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate?
The InChIKey is VDHPMGORDFXXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-28-25-17-19(12-15-26(30)31-3)16-24(27(25)29(2)23-10-6-7-11-23)22-14-13-20-8-4-5-9-21(20)18-22/h4-5,8-9,13-14,16-18,23,28H,6-7,10-12,15H2,1-3H3.
What are the key properties of methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate?
methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate has a molecular weight of 416.57 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[cyclopentyl(methyl)amino]-3-(methylamino)-5-naphthalen-2-ylphenyl]propanoate is sourced from PubChem (CID 68744230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).