2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene

C26H34Cl2FN3O2 — CID 143553453

IUPAC2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene
SMILESCc1ccc(Cl)cc1F.NCC(=O)N1CCC(c2ccc(Cl)cc2OCCN2CCCC2)CC1
InChIInChI=1S/C19H28ClN3O2.C7H6ClF/c20-16-3-4-17(15-5-9-23(10-6-15)19(24)14-21)18(13-16)25-12-11-22-7-1-2-8-22;1-5-2-3-6(8)4-7(5)9/h3-4,13,15H,1-2,5-12,14,21H2;2-4H,1H3
InChIKeyIGJOTYJGPVSCNB-UHFFFAOYSA-N
MW510.48 g/mol
LogP5.27
Rot. Bonds6

About 2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene

2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene (PubChem CID 143553453) has the molecular formula C26H34Cl2FN3O2 and a molecular weight of 510.48 g/mol. Its IUPAC name is 2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene
PubChem CID143553453
Molecular FormulaC26H34Cl2FN3O2
Molecular Weight510.48 g/mol
Exact Mass509.20
IUPAC Name2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene
SMILESCc1ccc(Cl)cc1F.NCC(=O)N1CCC(c2ccc(Cl)cc2OCCN2CCCC2)CC1
InChIInChI=1S/C19H28ClN3O2.C7H6ClF/c20-16-3-4-17(15-5-9-23(10-6-15)19(24)14-21)18(13-16)25-12-11-22-7-1-2-8-22;1-5-2-3-6(8)4-7(5)9/h3-4,13,15H,1-2,5-12,14,21H2;2-4H,1H3
InChIKeyIGJOTYJGPVSCNB-UHFFFAOYSA-N
XLogP5.27
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002
(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one
CID 42600571
2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene
CID 143528230
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one
CID 71171049
(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid
CID 25175589
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71170931
ethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine-4-carboxylate
CID 6458009
methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate
CID 124730726
[4-chloro-2-(2-piperidin-1-ylethoxy)phenyl]methanamine
CID 55179828
N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene
CID 143553451
(5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 131908782

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene?
The IUPAC name of 2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene (CID 143553453) is 2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene.
What is the SMILES notation for 2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene?
The canonical SMILES for 2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene is Cc1ccc(Cl)cc1F.NCC(=O)N1CCC(c2ccc(Cl)cc2OCCN2CCCC2)CC1.
What is the InChIKey of 2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene?
The InChIKey is IGJOTYJGPVSCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2.C7H6ClF/c20-16-3-4-17(15-5-9-23(10-6-15)19(24)14-21)18(13-16)25-12-11-22-7-1-2-8-22;1-5-2-3-6(8)4-7(5)9/h3-4,13,15H,1-2,5-12,14,21H2;2-4H,1H3.
What are the key properties of 2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene?
2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene has a molecular weight of 510.48 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene is sourced from PubChem (CID 143553453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).