(4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone

C16H20BrNO — CID 114683504

IUPAC(4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
SMILESCC1CN(C(=O)C2(c3ccccc3)CC2)CCC1Br
InChIInChI=1S/C16H20BrNO/c1-12-11-18(10-7-14(12)17)15(19)16(8-9-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyDCZPYDPMNINPSL-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.35
Rot. Bonds2

About (4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone

(4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone (PubChem CID 114683504) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is (4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
PubChem CID114683504
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name(4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
SMILESCC1CN(C(=O)C2(c3ccccc3)CC2)CCC1Br
InChIInChI=1S/C16H20BrNO/c1-12-11-18(10-7-14(12)17)15(19)16(8-9-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyDCZPYDPMNINPSL-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 119934201
(3-chloropyrrolidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 63394917
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 66262419
ethane;(4-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 144893493
[(3R)-3-methylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 81426595
(4-amino-3-ethylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 81457070
methyl 1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylate
CID 78968034
[4-(methylamino)piperidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 119560283
[1-(4-bromophenyl)cyclopropyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900531
[1-(4-chlorophenyl)cyclopropyl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679970
(1-phenylcyclopropyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929478
[4-(1-hydroxyethyl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 103677890

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone?
The IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone (CID 114683504) is (4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for (4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone?
The canonical SMILES for (4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone is CC1CN(C(=O)C2(c3ccccc3)CC2)CCC1Br.
What is the InChIKey of (4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone?
The InChIKey is DCZPYDPMNINPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-12-11-18(10-7-14(12)17)15(19)16(8-9-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3.
What are the key properties of (4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone?
(4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone has a molecular weight of 322.25 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 114683504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).