3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride

C24H35Cl2N3O2 — CID 120613441

IUPAC3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCC(=O)NCCCOC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H33N3O2.2ClH/c25-23-10-5-4-9-21(23)11-12-24(28)26-15-6-18-29-22-13-16-27(17-14-22)19-20-7-2-1-3-8-20;;/h1-5,7-10,22H,6,11-19,25H2,(H,26,28);2*1H
InChIKeyHQMHCBUSXXNNEE-UHFFFAOYSA-N
MW468.47 g/mol
LogP4.23
Rot. Bonds10

About 3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride

3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride (PubChem CID 120613441) has the molecular formula C24H35Cl2N3O2 and a molecular weight of 468.47 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride
PubChem CID120613441
Molecular FormulaC24H35Cl2N3O2
Molecular Weight468.47 g/mol
Exact Mass467.21
IUPAC Name3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCC(=O)NCCCOC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H33N3O2.2ClH/c25-23-10-5-4-9-21(23)11-12-24(28)26-15-6-18-29-22-13-16-27(17-14-22)19-20-7-2-1-3-8-20;;/h1-5,7-10,22H,6,11-19,25H2,(H,26,28);2*1H
InChIKeyHQMHCBUSXXNNEE-UHFFFAOYSA-N
XLogP4.23
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
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

4-amino-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]pentanamide;dihydrochloride
CID 120565898
2-amino-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-phenylacetamide;dihydrochloride
CID 119897800
2-amino-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-phenylpropanamide;dihydrochloride
CID 120597388
3-(2-aminophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide;dihydrochloride
CID 120612122
3-(2-aminophenyl)-N-(3-phenoxypropyl)propanamide;hydrochloride
CID 120608352
3-(2-aminophenyl)-N-(5-phenylpentyl)propanamide
CID 120610401
3-(1-benzylpiperidin-4-yl)oxypropanamide
CID 2779233
4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide
CID 55473586
3-(2-aminophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]propanamide;dihydrochloride
CID 120613391
3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride
CID 120612373
3-(2-aminophenyl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 107272754
3-(2-aminophenyl)-N-(4-ethoxybutyl)propanamide;hydrochloride
CID 120609020

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride (CID 120613441) is 3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride is Cl.Cl.Nc1ccccc1CCC(=O)NCCCOC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride?
The InChIKey is HQMHCBUSXXNNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2.2ClH/c25-23-10-5-4-9-21(23)11-12-24(28)26-15-6-18-29-22-13-16-27(17-14-22)19-20-7-2-1-3-8-20;;/h1-5,7-10,22H,6,11-19,25H2,(H,26,28);2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride?
3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride has a molecular weight of 468.47 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]propanamide;dihydrochloride is sourced from PubChem (CID 120613441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).