(3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone

C18H27ClN2O — CID 166238479

IUPAC(3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
SMILESCNCCC1CCN(C(=O)c2ccc(C(C)C)c(Cl)c2)CC1
InChIInChI=1S/C18H27ClN2O/c1-13(2)16-5-4-15(12-17(16)19)18(22)21-10-7-14(8-11-21)6-9-20-3/h4-5,12-14,20H,6-11H2,1-3H3
InChIKeyXORSSZNRKWGFHF-UHFFFAOYSA-N
MW322.88 g/mol
LogP3.93
Rot. Bonds5

About (3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone

(3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone (PubChem CID 166238479) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is (3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
PubChem CID166238479
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name(3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
SMILESCNCCC1CCN(C(=O)c2ccc(C(C)C)c(Cl)c2)CC1
InChIInChI=1S/C18H27ClN2O/c1-13(2)16-5-4-15(12-17(16)19)18(22)21-10-7-14(8-11-21)6-9-20-3/h4-5,12-14,20H,6-11H2,1-3H3
InChIKeyXORSSZNRKWGFHF-UHFFFAOYSA-N
XLogP3.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107728739
(3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 81476430
(3-bromo-5-chlorophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107939965
(3,5-dibromophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107973305
(5-chloro-2-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 82884011
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
(2-bromo-4-chlorophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 103887574
(3-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248550
[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 103209483
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
(3,4-diethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543155
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone (CID 166238479) is (3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone is CNCCC1CCN(C(=O)c2ccc(C(C)C)c(Cl)c2)CC1.
What is the InChIKey of (3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
The InChIKey is XORSSZNRKWGFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O/c1-13(2)16-5-4-15(12-17(16)19)18(22)21-10-7-14(8-11-21)6-9-20-3/h4-5,12-14,20H,6-11H2,1-3H3.
What are the key properties of (3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone?
(3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone has a molecular weight of 322.88 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-propan-2-ylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 166238479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).