(4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

C19H27BrN2O2 — CID 86839386

IUPAC(4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCC(C)Oc1cc(Br)ccc1C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C19H27BrN2O2/c1-14(2)24-18-12-15(20)7-8-17(18)19(23)22-11-5-6-16(13-22)21-9-3-4-10-21/h7-8,12,14,16H,3-6,9-11,13H2,1-2H3
InChIKeyYWVQGMINAJQFNT-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.94
Rot. Bonds4

About (4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

(4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 86839386) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is (4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID86839386
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Name(4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCC(C)Oc1cc(Br)ccc1C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C19H27BrN2O2/c1-14(2)24-18-12-15(20)7-8-17(18)19(23)22-11-5-6-16(13-22)21-9-3-4-10-21/h7-8,12,14,16H,3-6,9-11,13H2,1-2H3
InChIKeyYWVQGMINAJQFNT-UHFFFAOYSA-N
XLogP3.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone
CID 119593508
(2,4-dibromophenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 103882570
(3-aminopyrrolidin-1-yl)-(4-bromo-2-propan-2-yloxyphenyl)methanone
CID 119482640
(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 65309799
(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994588
(5-bromo-2-chlorophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 95271389
(3-pyrrolidin-1-ylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 60559089
(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115770446
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
[4-(5-bromo-2-propan-2-yloxybenzoyl)piperazin-1-yl]-(5-bromo-2-propan-2-yloxyphenyl)methanone
CID 17052202
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
(4-bromo-2-methoxyphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 78987895

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 86839386) is (4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is CC(C)Oc1cc(Br)ccc1C(=O)N1CCCC(N2CCCC2)C1.
What is the InChIKey of (4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is YWVQGMINAJQFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2/c1-14(2)24-18-12-15(20)7-8-17(18)19(23)22-11-5-6-16(13-22)21-9-3-4-10-21/h7-8,12,14,16H,3-6,9-11,13H2,1-2H3.
What are the key properties of (4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
(4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 395.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 86839386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).