N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride

C18H27BrClN3O2 — CID 119398231

IUPACN-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
SMILESCNCC1CCCN(C(=O)CC(NC(C)=O)c2ccc(Br)cc2)C1.Cl
InChIInChI=1S/C18H26BrN3O2.ClH/c1-13(23)21-17(15-5-7-16(19)8-6-15)10-18(24)22-9-3-4-14(12-22)11-20-2;/h5-8,14,17,20H,3-4,9-12H2,1-2H3,(H,21,23);1H
InChIKeyWRTKTYVYTFEEAM-UHFFFAOYSA-N
MW432.79 g/mol
LogP2.90
Rot. Bonds6

About N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride

N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride (PubChem CID 119398231) has the molecular formula C18H27BrClN3O2 and a molecular weight of 432.79 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
PubChem CID119398231
Molecular FormulaC18H27BrClN3O2
Molecular Weight432.79 g/mol
Exact Mass431.10
IUPAC NameN-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
SMILESCNCC1CCCN(C(=O)CC(NC(C)=O)c2ccc(Br)cc2)C1.Cl
InChIInChI=1S/C18H26BrN3O2.ClH/c1-13(23)21-17(15-5-7-16(19)8-6-15)10-18(24)22-9-3-4-14(12-22)11-20-2;/h5-8,14,17,20H,3-4,9-12H2,1-2H3,(H,21,23);1H
InChIKeyWRTKTYVYTFEEAM-UHFFFAOYSA-N
XLogP2.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.79
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514247
N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
CID 124611964
N-[1-(4-chlorophenyl)-3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119545597
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 119546172
N-[1-(4-bromophenyl)-3-(3-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 119580068
N-[1-(4-bromophenyl)-3-oxo-3-piperazin-1-ylpropyl]acetamide;hydrochloride
CID 119403227
N-[1-(4-chlorophenyl)-3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]acetamide
CID 119491794
4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396263
(2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371259
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119411136
N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 119539315
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119485084

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride?
The IUPAC name of N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride (CID 119398231) is N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride?
The canonical SMILES for N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride is CNCC1CCCN(C(=O)CC(NC(C)=O)c2ccc(Br)cc2)C1.Cl.
What is the InChIKey of N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride?
The InChIKey is WRTKTYVYTFEEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2.ClH/c1-13(23)21-17(15-5-7-16(19)8-6-15)10-18(24)22-9-3-4-14(12-22)11-20-2;/h5-8,14,17,20H,3-4,9-12H2,1-2H3,(H,21,23);1H.
What are the key properties of N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride?
N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride has a molecular weight of 432.79 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride is sourced from PubChem (CID 119398231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).