N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride

C18H27Cl2N3O3 — CID 119664374

IUPACN-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
SMILESCC(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C18H26ClN3O3.ClH/c1-13(21-17(23)14-3-5-15(19)6-4-14)18(24)22-10-7-16(8-11-22)25-12-2-9-20;/h3-6,13,16H,2,7-12,20H2,1H3,(H,21,23);1H
InChIKeyPPXREWLAXVLGLM-UHFFFAOYSA-N
MW404.34 g/mol
LogP2.24
Rot. Bonds7

About N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride

N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride (PubChem CID 119664374) has the molecular formula C18H27Cl2N3O3 and a molecular weight of 404.34 g/mol. Its IUPAC name is N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
PubChem CID119664374
Molecular FormulaC18H27Cl2N3O3
Molecular Weight404.34 g/mol
Exact Mass403.14
IUPAC NameN-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
SMILESCC(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C18H26ClN3O3.ClH/c1-13(21-17(23)14-3-5-15(19)6-4-14)18(24)22-10-7-16(8-11-22)25-12-2-9-20;/h3-6,13,16H,2,7-12,20H2,1H3,(H,21,23);1H
InChIKeyPPXREWLAXVLGLM-UHFFFAOYSA-N
XLogP2.24
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 119662801
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 119664074
N-[4-[4-(3-aminopropoxy)piperidin-1-yl]-4-oxobutyl]-4-chlorobenzamide
CID 119663213
4-chloro-N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 119647961
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119663326
1-[2-[(4-chlorobenzoyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 119349897
N-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide
CID 119661612
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride
CID 119664253
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119662031
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride
CID 119662657
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119662392
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119634260

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride?
The IUPAC name of N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride (CID 119664374) is N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride.
What is the SMILES notation for N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride?
The canonical SMILES for N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride is CC(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(OCCCN)CC1.Cl.
What is the InChIKey of N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride?
The InChIKey is PPXREWLAXVLGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O3.ClH/c1-13(21-17(23)14-3-5-15(19)6-4-14)18(24)22-10-7-16(8-11-22)25-12-2-9-20;/h3-6,13,16H,2,7-12,20H2,1H3,(H,21,23);1H.
What are the key properties of N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride?
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride has a molecular weight of 404.34 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride is sourced from PubChem (CID 119664374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).