(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride

C17H27BrClN3O — CID 119624857

IUPAC(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCC(NCC2CC2)CC1.Cl
InChIInChI=1S/C17H26BrN3O.ClH/c1-12(2)21-11-14(18)9-16(21)17(22)20-7-5-15(6-8-20)19-10-13-3-4-13;/h9,11-13,15,19H,3-8,10H2,1-2H3;1H
InChIKeyUWOQBIJVBQMXFU-UHFFFAOYSA-N
MW404.78 g/mol
LogP3.86
Rot. Bonds5

About (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride

(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119624857) has the molecular formula C17H27BrClN3O and a molecular weight of 404.78 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
PubChem CID119624857
Molecular FormulaC17H27BrClN3O
Molecular Weight404.78 g/mol
Exact Mass403.10
IUPAC Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCC(NCC2CC2)CC1.Cl
InChIInChI=1S/C17H26BrN3O.ClH/c1-12(2)21-11-14(18)9-16(21)17(22)20-7-5-15(6-8-20)19-10-13-3-4-13;/h9,11-13,15,19H,3-8,10H2,1-2H3;1H
InChIKeyUWOQBIJVBQMXFU-UHFFFAOYSA-N
XLogP3.86
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43641438
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 60955212
ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate
CID 86998647
1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxamide
CID 43640533
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 112697874
(3-bromo-5-propan-2-yloxyphenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119623046
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 103707288
4-bromo-N-[(4-ethylcyclohexyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63525824
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418052
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304310
(4-bromo-3,5-dimethoxyphenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119621609
4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 113244818

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride (CID 119624857) is (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride is CC(C)n1cc(Br)cc1C(=O)N1CCC(NCC2CC2)CC1.Cl.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is UWOQBIJVBQMXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O.ClH/c1-12(2)21-11-14(18)9-16(21)17(22)20-7-5-15(6-8-20)19-10-13-3-4-13;/h9,11-13,15,19H,3-8,10H2,1-2H3;1H.
What are the key properties of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride?
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 404.78 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119624857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).