(4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride

C20H32Cl3N3O2 — CID 119867680

IUPAC(4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCCC(CN2CCCCC2C)C1.Cl.Cl
InChIInChI=1S/C20H30ClN3O2.2ClH/c1-14-6-3-4-8-23(14)12-15-7-5-9-24(13-15)20(25)16-10-17(21)18(22)11-19(16)26-2;;/h10-11,14-15H,3-9,12-13,22H2,1-2H3;2*1H
InChIKeyNONLICISKDDECI-UHFFFAOYSA-N
MW452.85 g/mol
LogP4.50
Rot. Bonds4

About (4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride

(4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119867680) has the molecular formula C20H32Cl3N3O2 and a molecular weight of 452.85 g/mol. Its IUPAC name is (4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
PubChem CID119867680
Molecular FormulaC20H32Cl3N3O2
Molecular Weight452.85 g/mol
Exact Mass451.16
IUPAC Name(4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCCC(CN2CCCCC2C)C1.Cl.Cl
InChIInChI=1S/C20H30ClN3O2.2ClH/c1-14-6-3-4-8-23(14)12-15-7-5-9-24(13-15)20(25)16-10-17(21)18(22)11-19(16)26-2;;/h10-11,14-15H,3-9,12-13,22H2,1-2H3;2*1H
InChIKeyNONLICISKDDECI-UHFFFAOYSA-N
XLogP4.50
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-5-chloro-2-methoxyphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 119781775
(4-amino-5-chloro-2-methoxyphenyl)-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119875833
(4-amino-5-chloro-2-methoxyphenyl)-(3-aminopiperidin-1-yl)methanone
CID 122080175
N-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-3-yl]methyl]acetamide;hydrochloride
CID 119746035
(4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119883779
N-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-3-yl]methyl]acetamide
CID 119746036
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
N-[[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-3-yl]methyl]butanamide
CID 119761665
(4,5-dichloro-2-methoxyphenyl)-[(3S)-3-(methoxymethyl)piperidin-1-yl]methanone
CID 97221393
(4-amino-5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119682788
(4-amino-5-chloro-2-methoxyphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone
CID 119781937
(4-amino-5-chloro-2-methoxyphenyl)-(2-methylmorpholin-4-yl)methanone;hydrochloride
CID 119698736

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride (CID 119867680) is (4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride is COc1cc(N)c(Cl)cc1C(=O)N1CCCC(CN2CCCCC2C)C1.Cl.Cl.
What is the InChIKey of (4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is NONLICISKDDECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2.2ClH/c1-14-6-3-4-8-23(14)12-15-7-5-9-24(13-15)20(25)16-10-17(21)18(22)11-19(16)26-2;;/h10-11,14-15H,3-9,12-13,22H2,1-2H3;2*1H.
What are the key properties of (4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride?
(4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 452.85 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-chloro-2-methoxyphenyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119867680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).