ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride

C24H30BrClN2O3 — CID 90485325

IUPACethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl
InChIInChI=1S/C24H29BrN2O3.ClH/c1-3-30-23(29)24(19-7-5-4-6-8-19)12-15-27(16-13-24)14-11-22(28)26-20-10-9-18(2)21(25)17-20;/h4-10,17H,3,11-16H2,1-2H3,(H,26,28);1H
InChIKeyGJNOPWZDZMDLQP-UHFFFAOYSA-N
MW509.87 g/mol
LogP5.10
Rot. Bonds7

About ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride

ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride (PubChem CID 90485325) has the molecular formula C24H30BrClN2O3 and a molecular weight of 509.87 g/mol. Its IUPAC name is ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
PubChem CID90485325
Molecular FormulaC24H30BrClN2O3
Molecular Weight509.87 g/mol
Exact Mass508.11
IUPAC Nameethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl
InChIInChI=1S/C24H29BrN2O3.ClH/c1-3-30-23(29)24(19-7-5-4-6-8-19)12-15-27(16-13-24)14-11-22(28)26-20-10-9-18(2)21(25)17-20;/h4-10,17H,3,11-16H2,1-2H3,(H,26,28);1H
InChIKeyGJNOPWZDZMDLQP-UHFFFAOYSA-N
XLogP5.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.87
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride
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N-(3-bromo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
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N-(3-bromo-4-methylphenyl)-3-piperidin-1-ylpropanamide
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ethyl 4-phenyl-1-(3,3,3-triphenylpropyl)piperidine-4-carboxylate;hydrochloride
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CID 5021379
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109
ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 126478028
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 24747079
ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 90481494
N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide
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ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride (CID 90485325) is ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride is CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl.
What is the InChIKey of ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is GJNOPWZDZMDLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O3.ClH/c1-3-30-23(29)24(19-7-5-4-6-8-19)12-15-27(16-13-24)14-11-22(28)26-20-10-9-18(2)21(25)17-20;/h4-10,17H,3,11-16H2,1-2H3,(H,26,28);1H.
What are the key properties of ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride?
ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 509.87 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 90485325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).