2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene

C28H39Cl2N3O — CID 143528230

IUPAC2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene
SMILESCC(Cc1cc(Cl)ccc1C1CCN(C(=O)CN)CC1)CN1CCCC1.Cc1ccc(Cl)cc1
InChIInChI=1S/C21H32ClN3O.C7H7Cl/c1-16(15-24-8-2-3-9-24)12-18-13-19(22)4-5-20(18)17-6-10-25(11-7-17)21(26)14-23;1-6-2-4-7(8)5-3-6/h4-5,13,16-17H,2-3,6-12,14-15,23H2,1H3;2-5H,1H3
InChIKeyKJVNBNPTMVICKR-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.93
Rot. Bonds6

About 2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene

2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene (PubChem CID 143528230) has the molecular formula C28H39Cl2N3O and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene.

Molecular Properties

Compound Name2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene
PubChem CID143528230
Molecular FormulaC28H39Cl2N3O
Molecular Weight504.55 g/mol
Exact Mass503.25
IUPAC Name2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene
SMILESCC(Cc1cc(Cl)ccc1C1CCN(C(=O)CN)CC1)CN1CCCC1.Cc1ccc(Cl)cc1
InChIInChI=1S/C21H32ClN3O.C7H7Cl/c1-16(15-24-8-2-3-9-24)12-18-13-19(22)4-5-20(18)17-6-10-25(11-7-17)21(26)14-23;1-6-2-4-7(8)5-3-6/h4-5,13,16-17H,2-3,6-12,14-15,23H2,1H3;2-5H,1H3
InChIKeyKJVNBNPTMVICKR-UHFFFAOYSA-N
XLogP5.93
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene
CID 143553453
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
2-amino-1-[3-(4-chlorophenyl)pyrrolidin-1-yl]ethanone
CID 83541941
1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide
CID 143553469
tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate
CID 58222125
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71171059
2-amino-4-chloro-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 61471794
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
CID 59670883
N-[(2R)-1-[4-[4-chloro-2-[(2R)-2-[(dimethylamino)methyl]butyl]phenyl]piperidin-1-yl]-3-(4-chloro-2-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
CID 58222017
3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825543
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one
CID 113087458

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene?
The IUPAC name of 2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene (CID 143528230) is 2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene.
What is the SMILES notation for 2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene?
The canonical SMILES for 2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene is CC(Cc1cc(Cl)ccc1C1CCN(C(=O)CN)CC1)CN1CCCC1.Cc1ccc(Cl)cc1.
What is the InChIKey of 2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene?
The InChIKey is KJVNBNPTMVICKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O.C7H7Cl/c1-16(15-24-8-2-3-9-24)12-18-13-19(22)4-5-20(18)17-6-10-25(11-7-17)21(26)14-23;1-6-2-4-7(8)5-3-6/h4-5,13,16-17H,2-3,6-12,14-15,23H2,1H3;2-5H,1H3.
What are the key properties of 2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene?
2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene has a molecular weight of 504.55 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene is sourced from PubChem (CID 143528230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).