(4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid

C23H28ClN3O5 — CID 23284988

IUPAC(4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid
SMILESCN(CCc1ccccc1)C1CCN(C(=O)c2ccc(N)cc2Cl)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H26ClN3O.C2H2O4/c1-24(12-9-16-5-3-2-4-6-16)18-10-13-25(14-11-18)21(26)19-8-7-17(23)15-20(19)22;3-1(4)2(5)6/h2-8,15,18H,9-14,23H2,1H3;(H,3,4)(H,5,6)
InChIKeySIFGLLIYBVEYDD-UHFFFAOYSA-N
MW461.95 g/mol
LogP2.86
Rot. Bonds5

About (4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid

(4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid (PubChem CID 23284988) has the molecular formula C23H28ClN3O5 and a molecular weight of 461.95 g/mol. Its IUPAC name is (4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid
PubChem CID23284988
Molecular FormulaC23H28ClN3O5
Molecular Weight461.95 g/mol
Exact Mass461.17
IUPAC Name(4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid
SMILESCN(CCc1ccccc1)C1CCN(C(=O)c2ccc(N)cc2Cl)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H26ClN3O.C2H2O4/c1-24(12-9-16-5-3-2-4-6-16)18-10-13-25(14-11-18)21(26)19-8-7-17(23)15-20(19)22;3-1(4)2(5)6/h2-8,15,18H,9-14,23H2,1H3;(H,3,4)(H,5,6)
InChIKeySIFGLLIYBVEYDD-UHFFFAOYSA-N
XLogP2.86
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285133
(4-amino-2-chlorophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63167985
(4-amino-2-chlorophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372653
2-(dimethylamino)-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285051
(4-amino-2-chlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113267297
[4-(4-hydroxyphenyl)phenyl]-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 23284910
1-(4-amino-2-chlorobenzoyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119697609
(4-amino-2-chlorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916789
(4-amino-2-chlorophenyl)-[4-[2-[ethyl(methyl)amino]ethyl]piperazin-1-yl]methanone
CID 166676837
[2-methoxy-3-methyl-6-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride
CID 70102481
(4-amino-2-chlorophenyl)-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 119671331
(4-amino-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110476221

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid?
The IUPAC name of (4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid (CID 23284988) is (4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid?
The canonical SMILES for (4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid is CN(CCc1ccccc1)C1CCN(C(=O)c2ccc(N)cc2Cl)CC1.O=C(O)C(=O)O.
What is the InChIKey of (4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid?
The InChIKey is SIFGLLIYBVEYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O.C2H2O4/c1-24(12-9-16-5-3-2-4-6-16)18-10-13-25(14-11-18)21(26)19-8-7-17(23)15-20(19)22;3-1(4)2(5)6/h2-8,15,18H,9-14,23H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid?
(4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid has a molecular weight of 461.95 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-chlorophenyl)-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 23284988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).