(3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone

C22H25BrN2O2 — CID 56580619

IUPAC(3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone
SMILESO=C(N1CCC(Nc2ccccc2)C1)C1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C22H25BrN2O2/c23-18-8-6-17(7-9-18)22(11-14-27-15-12-22)21(26)25-13-10-20(16-25)24-19-4-2-1-3-5-19/h1-9,20,24H,10-16H2
InChIKeyXHHSVDMMASTDMS-UHFFFAOYSA-N
MW429.36 g/mol
LogP4.21
Rot. Bonds4

About (3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone

(3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone (PubChem CID 56580619) has the molecular formula C22H25BrN2O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is (3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name(3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone
PubChem CID56580619
Molecular FormulaC22H25BrN2O2
Molecular Weight429.36 g/mol
Exact Mass428.11
IUPAC Name(3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone
SMILESO=C(N1CCC(Nc2ccccc2)C1)C1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C22H25BrN2O2/c23-18-8-6-17(7-9-18)22(11-14-27-15-12-22)21(26)25-13-10-20(16-25)24-19-4-2-1-3-5-19/h1-9,20,24H,10-16H2
InChIKeyXHHSVDMMASTDMS-UHFFFAOYSA-N
XLogP4.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
CID 119128019
(1-phenylcyclopropyl)-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]methanone
CID 53185393
(3S)-3-(4-bromoanilino)pyrrolidine-1-carboxylic acid
CID 170189829
[1-(4-bromophenyl)cyclopropyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562680
(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149574
1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
CID 119128018
4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide
CID 169449681
[1-(4-bromophenyl)cyclobutyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562761
(4-phenyloxan-4-yl)-[(3R)-3-propan-2-yloxypyrrolidin-1-yl]methanone
CID 138002316
(2R)-N,N,1-trimethyl-4-(4-phenyloxane-4-carbonyl)piperazine-2-carboxamide
CID 124949534
[1-(4-bromophenyl)cyclopropyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900531
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424

Frequently Asked Questions

What is the IUPAC name of (3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone?
The IUPAC name of (3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone (CID 56580619) is (3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone.
What is the SMILES notation for (3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone?
The canonical SMILES for (3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone is O=C(N1CCC(Nc2ccccc2)C1)C1(c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of (3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone?
The InChIKey is XHHSVDMMASTDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O2/c23-18-8-6-17(7-9-18)22(11-14-27-15-12-22)21(26)25-13-10-20(16-25)24-19-4-2-1-3-5-19/h1-9,20,24H,10-16H2.
What are the key properties of (3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone?
(3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone has a molecular weight of 429.36 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone is sourced from PubChem (CID 56580619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).