methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate

C31H39N3O2 — CID 69104479

IUPACmethyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(N(Cc3ccccc3)C3CCN(CCC(C)N)CC3)cc2)cc1
InChIInChI=1S/C31H39N3O2/c1-24(32)16-19-33-20-17-30(18-21-33)34(23-27-6-4-3-5-7-27)29-14-10-26(11-15-29)22-25-8-12-28(13-9-25)31(35)36-2/h3-15,24,30H,16-23,32H2,1-2H3
InChIKeyPJJHFLZFIOZHJH-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.27
Rot. Bonds10

About methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate

methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate (PubChem CID 69104479) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate
PubChem CID69104479
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Namemethyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(N(Cc3ccccc3)C3CCN(CCC(C)N)CC3)cc2)cc1
InChIInChI=1S/C31H39N3O2/c1-24(32)16-19-33-20-17-30(18-21-33)34(23-27-6-4-3-5-7-27)29-14-10-26(11-15-29)22-25-8-12-28(13-9-25)31(35)36-2/h3-15,24,30H,16-23,32H2,1-2H3
InChIKeyPJJHFLZFIOZHJH-UHFFFAOYSA-N
XLogP5.27
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate (CID 69104479) is methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate is COC(=O)c1ccc(Cc2ccc(N(Cc3ccccc3)C3CCN(CCC(C)N)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate?
The InChIKey is PJJHFLZFIOZHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-24(32)16-19-33-20-17-30(18-21-33)34(23-27-6-4-3-5-7-27)29-14-10-26(11-15-29)22-25-8-12-28(13-9-25)31(35)36-2/h3-15,24,30H,16-23,32H2,1-2H3.
What are the key properties of methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate?
methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate has a molecular weight of 485.67 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate is sourced from PubChem (CID 69104479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).