[(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium

C21H27ClN3O+ — CID 8593365

IUPAC[(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1Cl
InChIInChI=1S/C21H26ClN3O/c1-16(19-7-3-4-8-20(19)22)23-15-21(26)24-17-9-11-18(12-10-17)25-13-5-2-6-14-25/h3-4,7-12,16,23H,2,5-6,13-15H2,1H3,(H,24,26)/p+1/t16-/m0/s1
InChIKeyACPQCCUMEPNJFS-INIZCTEOSA-O
MW372.92 g/mol
LogP3.59
Rot. Bonds6

About [(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium

[(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium (PubChem CID 8593365) has the molecular formula C21H27ClN3O+ and a molecular weight of 372.92 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium
PubChem CID8593365
Molecular FormulaC21H27ClN3O+
Molecular Weight372.92 g/mol
Exact Mass372.18
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1Cl
InChIInChI=1S/C21H26ClN3O/c1-16(19-7-3-4-8-20(19)22)23-15-21(26)24-17-9-11-18(12-10-17)25-13-5-2-6-14-25/h3-4,7-12,16,23H,2,5-6,13-15H2,1H3,(H,24,26)/p+1/t16-/m0/s1
InChIKeyACPQCCUMEPNJFS-INIZCTEOSA-O
XLogP3.59
TPSA48.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9306915
[2-(4-acetylanilino)-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 9307053
N'-(2-chlorophenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108954901
[(1S)-1-(3-chlorophenyl)ethyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8593369
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium
CID 9306887
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9298013
N-[4-(azepan-1-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 7582236
2-(2-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922500
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium
CID 8598366
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55925646
N-[1-(2-chlorophenyl)ethyl]-4-pyrrolidin-1-ylaniline
CID 43226933
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium (CID 8593365) is [(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium?
The InChIKey is ACPQCCUMEPNJFS-INIZCTEOSA-O. The full InChI is InChI=1S/C21H26ClN3O/c1-16(19-7-3-4-8-20(19)22)23-15-21(26)24-17-9-11-18(12-10-17)25-13-5-2-6-14-25/h3-4,7-12,16,23H,2,5-6,13-15H2,1H3,(H,24,26)/p+1/t16-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium?
[(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium has a molecular weight of 372.92 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium is sourced from PubChem (CID 8593365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).