3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride

C22H28ClN3O3 — CID 86813960

IUPAC3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride
SMILESCOc1ccccc1CC(=O)N1CCC(NC(=O)c2ccc(C)c(N)c2)CC1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-15-7-8-17(13-19(15)23)22(27)24-18-9-11-25(12-10-18)21(26)14-16-5-3-4-6-20(16)28-2;/h3-8,13,18H,9-12,14,23H2,1-2H3,(H,24,27);1H
InChIKeyVCTVPFDRUPFOQV-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.97
Rot. Bonds5

About 3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride

3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride (PubChem CID 86813960) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride
PubChem CID86813960
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride
SMILESCOc1ccccc1CC(=O)N1CCC(NC(=O)c2ccc(C)c(N)c2)CC1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-15-7-8-17(13-19(15)23)22(27)24-18-9-11-25(12-10-18)21(26)14-16-5-3-4-6-20(16)28-2;/h3-8,13,18H,9-12,14,23H2,1-2H3,(H,24,27);1H
InChIKeyVCTVPFDRUPFOQV-UHFFFAOYSA-N
XLogP2.97
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]benzamide
CID 119763945
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenylbenzamide
CID 52820081
(2S)-2-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]propanamide
CID 119312121
(2S)-2-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-methylbutanamide;hydrochloride
CID 119312142
2-(difluoromethyl)-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 56553769
2-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-2-(4-methylphenyl)acetamide
CID 120668110
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]butanamide
CID 52605797
3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119763931
2-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120791121
1-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(3-methyl-4-pyridinyl)urea
CID 136519359
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3-methylbenzamide
CID 108555406
3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]cyclohexane-1-carboxamide
CID 119763933

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride?
The IUPAC name of 3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride (CID 86813960) is 3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride?
The canonical SMILES for 3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride is COc1ccccc1CC(=O)N1CCC(NC(=O)c2ccc(C)c(N)c2)CC1.Cl.
What is the InChIKey of 3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride?
The InChIKey is VCTVPFDRUPFOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-15-7-8-17(13-19(15)23)22(27)24-18-9-11-25(12-10-18)21(26)14-16-5-3-4-6-20(16)28-2;/h3-8,13,18H,9-12,14,23H2,1-2H3,(H,24,27);1H.
What are the key properties of 3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride?
3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 86813960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).