3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride

C18H26BrClN2O — CID 119623707

IUPAC3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCc1cccc(Br)c1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C18H25BrN2O.ClH/c19-16-3-1-2-14(12-16)6-7-18(22)21-10-8-17(9-11-21)20-13-15-4-5-15;/h1-3,12,15,17,20H,4-11,13H2;1H
InChIKeyFNIQVCMNBQAVOH-UHFFFAOYSA-N
MW401.78 g/mol
LogP3.79
Rot. Bonds6

About 3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride

3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119623707) has the molecular formula C18H26BrClN2O and a molecular weight of 401.78 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID119623707
Molecular FormulaC18H26BrClN2O
Molecular Weight401.78 g/mol
Exact Mass400.09
IUPAC Name3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCc1cccc(Br)c1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C18H25BrN2O.ClH/c19-16-3-1-2-14(12-16)6-7-18(22)21-10-8-17(9-11-21)20-13-15-4-5-15;/h1-3,12,15,17,20H,4-11,13H2;1H
InChIKeyFNIQVCMNBQAVOH-UHFFFAOYSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119623852
3-(3-bromophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622818
3-(4-bromo-3-methylphenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119623061
3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119540605
3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402089
2-(4-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119623627
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 119622600
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 120659314
N-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119621646
4-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 119624651
4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119625072
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119623158

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride (CID 119623707) is 3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride is Cl.O=C(CCc1cccc(Br)c1)N1CCC(NCC2CC2)CC1.
What is the InChIKey of 3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is FNIQVCMNBQAVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O.ClH/c19-16-3-1-2-14(12-16)6-7-18(22)21-10-8-17(9-11-21)20-13-15-4-5-15;/h1-3,12,15,17,20H,4-11,13H2;1H.
What are the key properties of 3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride?
3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 401.78 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119623707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).