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

C22H26BrClN2O3 — CID 67844601

IUPACmethyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1ccc(NC(=O)c2ccc(C3CCNCC3)cc2)c(Br)c1.Cl
InChIInChI=1S/C22H25BrN2O3.ClH/c1-28-21(26)9-3-15-2-8-20(19(23)14-15)25-22(27)18-6-4-16(5-7-18)17-10-12-24-13-11-17;/h2,4-8,14,17,24H,3,9-13H2,1H3,(H,25,27);1H
InChIKeyGEIGAPWLEZDLBK-UHFFFAOYSA-N
MW481.82 g/mol
LogP4.70
Rot. Bonds6

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

methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride (PubChem CID 67844601) has the molecular formula C22H26BrClN2O3 and a molecular weight of 481.82 g/mol. Its IUPAC name is methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
PubChem CID67844601
Molecular FormulaC22H26BrClN2O3
Molecular Weight481.82 g/mol
Exact Mass480.08
IUPAC Namemethyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1ccc(NC(=O)c2ccc(C3CCNCC3)cc2)c(Br)c1.Cl
InChIInChI=1S/C22H25BrN2O3.ClH/c1-28-21(26)9-3-15-2-8-20(19(23)14-15)25-22(27)18-6-4-16(5-7-18)17-10-12-24-13-11-17;/h2,4-8,14,17,24H,3,9-13H2,1H3,(H,25,27);1H
InChIKeyGEIGAPWLEZDLBK-UHFFFAOYSA-N
XLogP4.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.82
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-methoxy-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
CID 67844603
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
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
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
methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride
CID 22362448
methyl 4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexane-1-carboxylate
CID 67844920

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride (CID 67844601) is methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride is COC(=O)CCc1ccc(NC(=O)c2ccc(C3CCNCC3)cc2)c(Br)c1.Cl.
What is the InChIKey of methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride?
The InChIKey is GEIGAPWLEZDLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3.ClH/c1-28-21(26)9-3-15-2-8-20(19(23)14-15)25-22(27)18-6-4-16(5-7-18)17-10-12-24-13-11-17;/h2,4-8,14,17,24H,3,9-13H2,1H3,(H,25,27);1H.
What are the key properties of methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride?
methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride has a molecular weight of 481.82 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-bromo-4-[(4-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 67844601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).