ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride

C23H27BrClN2O3- — CID 53352949

IUPACethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2cccc(Br)c2)CC1.[Cl-]
InChIInChI=1S/C23H27BrN2O3.ClH/c1-2-29-22(28)23(18-7-4-3-5-8-18)12-15-26(16-13-23)14-11-21(27)25-20-10-6-9-19(24)17-20;/h3-10,17H,2,11-16H2,1H3,(H,25,27);1H/p-1
InChIKeyKIXAZGZXBDFELC-UHFFFAOYSA-M
MW494.84 g/mol
LogP1.38
Rot. Bonds7

About ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride

ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride (PubChem CID 53352949) has the molecular formula C23H27BrClN2O3- and a molecular weight of 494.84 g/mol. Its IUPAC name is ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride.

Molecular Properties

Compound Nameethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride
PubChem CID53352949
Molecular FormulaC23H27BrClN2O3-
Molecular Weight494.84 g/mol
Exact Mass493.09
IUPAC Nameethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2cccc(Br)c2)CC1.[Cl-]
InChIInChI=1S/C23H27BrN2O3.ClH/c1-2-29-22(28)23(18-7-4-3-5-8-18)12-15-26(16-13-23)14-11-21(27)25-20-10-6-9-19(24)17-20;/h3-10,17H,2,11-16H2,1H3,(H,25,27);1H/p-1
InChIKeyKIXAZGZXBDFELC-UHFFFAOYSA-M
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.84
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-(3-bromo-4-methylanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 90485325
ethyl 1-(3-oxobutyl)-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 138398169
3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride
CID 126478468
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate
CID 5021379
ethyl 4-phenyl-1-(3,3,3-triphenylpropyl)piperidine-4-carboxylate;hydrochloride
CID 70621572
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 126478028
ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate
CID 79833885
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831
1-[2-(3-bromoanilino)-2-oxoethyl]-4-methylpiperidine-4-carboxylic acid
CID 63124915
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride?
The IUPAC name of ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride (CID 53352949) is ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride.
What is the SMILES notation for ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride?
The canonical SMILES for ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride is CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2cccc(Br)c2)CC1.[Cl-].
What is the InChIKey of ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride?
The InChIKey is KIXAZGZXBDFELC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27BrN2O3.ClH/c1-2-29-22(28)23(18-7-4-3-5-8-18)12-15-26(16-13-23)14-11-21(27)25-20-10-6-9-19(24)17-20;/h3-10,17H,2,11-16H2,1H3,(H,25,27);1H/p-1.
What are the key properties of ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride?
ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride has a molecular weight of 494.84 g/mol, XLogP of 1.38, 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-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride is sourced from PubChem (CID 53352949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).