1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride

C20H32Cl2N2O2 — CID 19081841

IUPAC1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride
SMILESCCCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1.Cl
InChIInChI=1S/C20H31ClN2O2.ClH/c1-3-4-5-10-23-11-8-15(9-12-23)6-7-19(24)16-13-17(21)18(22)14-20(16)25-2;/h13-15H,3-12,22H2,1-2H3;1H
InChIKeyVIERYLPGBSFCDV-UHFFFAOYSA-N
MW403.39 g/mol
LogP5.22
Rot. Bonds9

About 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride

1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride (PubChem CID 19081841) has the molecular formula C20H32Cl2N2O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride
PubChem CID19081841
Molecular FormulaC20H32Cl2N2O2
Molecular Weight403.39 g/mol
Exact Mass402.18
IUPAC Name1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride
SMILESCCCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1.Cl
InChIInChI=1S/C20H31ClN2O2.ClH/c1-3-4-5-10-23-11-8-15(9-12-23)6-7-19(24)16-13-17(21)18(22)14-20(16)25-2;/h13-15H,3-12,22H2,1-2H3;1H
InChIKeyVIERYLPGBSFCDV-UHFFFAOYSA-N
XLogP5.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one
CID 19081962
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride
CID 19081987
N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide
CID 162649188
1-[5-(4-amino-5-chloro-2-methoxyphenyl)-5-oxopentyl]piperidine-4-carboxamide
CID 19081936
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[(2-methylcyclohexyl)methyl]piperidin-4-yl]propan-1-one
CID 118734515
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-[3-methoxy-4-(methoxymethyl)cyclohepta-1,3,5-trien-1-yl]propyl]piperidin-4-yl]propan-1-one
CID 142261102
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one
CID 162645279
5-amino-1-(4-amino-5-chloro-2-methoxyphenyl)-5-propyloctan-1-one;hydrochloride
CID 70063453
N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 162652332
N-(4-amino-5-chloro-2-methoxyphenyl)-1-hexylpiperidine-4-carboxamide
CID 13216250
4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride
CID 23202535
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride (CID 19081841) is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride is CCCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1.Cl.
What is the InChIKey of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride?
The InChIKey is VIERYLPGBSFCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O2.ClH/c1-3-4-5-10-23-11-8-15(9-12-23)6-7-19(24)16-13-17(21)18(22)14-20(16)25-2;/h13-15H,3-12,22H2,1-2H3;1H.
What are the key properties of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride?
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride has a molecular weight of 403.39 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 19081841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).