1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one

C21H33ClN2O2 — CID 19081962

IUPAC1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one
SMILESCCCCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIInChI=1S/C21H33ClN2O2/c1-3-4-5-6-11-24-12-9-16(10-13-24)7-8-20(25)17-14-18(22)19(23)15-21(17)26-2/h14-16H,3-13,23H2,1-2H3
InChIKeyMXDVWWZJULUKCA-UHFFFAOYSA-N
MW380.96 g/mol
LogP5.19
Rot. Bonds10

About 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one

1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one (PubChem CID 19081962) has the molecular formula C21H33ClN2O2 and a molecular weight of 380.96 g/mol. Its IUPAC name is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one
PubChem CID19081962
Molecular FormulaC21H33ClN2O2
Molecular Weight380.96 g/mol
Exact Mass380.22
IUPAC Name1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one
SMILESCCCCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIInChI=1S/C21H33ClN2O2/c1-3-4-5-6-11-24-12-9-16(10-13-24)7-8-20(25)17-14-18(22)19(23)15-21(17)26-2/h14-16H,3-13,23H2,1-2H3
InChIKeyMXDVWWZJULUKCA-UHFFFAOYSA-N
XLogP5.19
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.96
LogP ≤ 55.19
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-pentylpiperidin-4-yl)propan-1-one;hydrochloride
CID 19081841
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-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride
CID 19081987
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
N-(4-amino-5-chloro-2-methoxyphenyl)-1-hexylpiperidine-4-carboxamide
CID 13216250
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469
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
4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide
CID 54560381
5-amino-1-(4-amino-5-chloro-2-methoxyphenyl)-5-propyloctan-1-one;hydrochloride
CID 70063453

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one?
The IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one (CID 19081962) is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one?
The canonical SMILES for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one is CCCCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1.
What is the InChIKey of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one?
The InChIKey is MXDVWWZJULUKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN2O2/c1-3-4-5-6-11-24-12-9-16(10-13-24)7-8-20(25)17-14-18(22)19(23)15-21(17)26-2/h14-16H,3-13,23H2,1-2H3.
What are the key properties of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one?
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one has a molecular weight of 380.96 g/mol, XLogP of 5.19, 10 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-hexylpiperidin-4-yl)propan-1-one is sourced from PubChem (CID 19081962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).