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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Related Compounds

methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
CID 67844601
methyl 3-[4-(N-methyl-4-piperidin-4-ylanilino)phenyl]propanoate
CID 67844835
methyl 3-(3-piperidin-4-ylphenyl)propanoate
CID 116988945
methyl 3-[4-[(4-piperidin-4-ylphenyl)methylamino]phenyl]propanoate
CID 67844812
3-[4-[(4-piperidin-4-ylphenyl)carbamoyl]phenyl]propanoic acid;hydrochloride
CID 67844932
methyl 3-[4-[(4-piperidin-4-ylphenyl)methoxy]cyclohexyl]propanoate;hydrochloride
CID 67844901
N-[(2,6-dimethoxyphenyl)methyl]-4-pyrrolidin-3-ylbenzamide;hydrochloride
CID 154892672
methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride
CID 22362448
3-(3,4-dimethoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119453910
propan-2-yl 3-[4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoate
CID 67844937
methyl 2-(4-pyrrolidin-3-ylphenyl)acetate
CID 117275092
methyl 3-(3-piperidin-4-yloxyphenyl)propanoate
CID 144899460

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).