methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride

C23H29ClN2O4 — CID 67844603

IUPACmethyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1ccc(NC(=O)c2ccc(C3CCNCC3)cc2)c(OC)c1.Cl
InChIInChI=1S/C23H28N2O4.ClH/c1-28-21-15-16(4-10-22(26)29-2)3-9-20(21)25-23(27)19-7-5-17(6-8-19)18-11-13-24-14-12-18;/h3,5-9,15,18,24H,4,10-14H2,1-2H3,(H,25,27);1H
InChIKeyCRDFBEXHCZQISO-UHFFFAOYSA-N
MW432.95 g/mol
LogP3.94
Rot. Bonds7

About methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride

methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride (PubChem CID 67844603) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
PubChem CID67844603
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Namemethyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1ccc(NC(=O)c2ccc(C3CCNCC3)cc2)c(OC)c1.Cl
InChIInChI=1S/C23H28N2O4.ClH/c1-28-21-15-16(4-10-22(26)29-2)3-9-20(21)25-23(27)19-7-5-17(6-8-19)18-11-13-24-14-12-18;/h3,5-9,15,18,24H,4,10-14H2,1-2H3,(H,25,27);1H
InChIKeyCRDFBEXHCZQISO-UHFFFAOYSA-N
XLogP3.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride (CID 67844603) is methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride is COC(=O)CCc1ccc(NC(=O)c2ccc(C3CCNCC3)cc2)c(OC)c1.Cl.
What is the InChIKey of methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride?
The InChIKey is CRDFBEXHCZQISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4.ClH/c1-28-21-15-16(4-10-22(26)29-2)3-9-20(21)25-23(27)19-7-5-17(6-8-19)18-11-13-24-14-12-18;/h3,5-9,15,18,24H,4,10-14H2,1-2H3,(H,25,27);1H.
What are the key properties of methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride?
methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 67844603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).