[1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate

C21H26ClN3O3 — CID 67282722

IUPAC[1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
SMILESCOc1ccc(N2CCN(CCC(OC(N)=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H26ClN3O3/c1-27-19-8-6-18(7-9-19)25-14-12-24(13-15-25)11-10-20(28-21(23)26)16-2-4-17(22)5-3-16/h2-9,20H,10-15H2,1H3,(H2,23,26)
InChIKeyITJYLWCHOYHMQB-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.70
Rot. Bonds7

About [1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate

[1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate (PubChem CID 67282722) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
PubChem CID67282722
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name[1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
SMILESCOc1ccc(N2CCN(CCC(OC(N)=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H26ClN3O3/c1-27-19-8-6-18(7-9-19)25-14-12-24(13-15-25)11-10-20(28-21(23)26)16-2-4-17(22)5-3-16/h2-9,20H,10-15H2,1H3,(H2,23,26)
InChIKeyITJYLWCHOYHMQB-UHFFFAOYSA-N
XLogP3.70
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)ethyl N-(2-methoxyphenyl)carbamate
CID 4885255
N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 2655390
1-(4-Chlorophenyl)-4-[4-(3-methoxyphenyl)butyl]piperazine
CID 10737150
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-phenoxyphenyl)carbamate
CID 11531958
[(1R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 25120700
[3-[4-(3-Chlorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281064
[3-[4-(4-Chlorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281893
[3-[4-(3-Methoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67282726
[3-[4-(2-Methoxyphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67282756
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
CID 155569691
1-(4-Chlorophenyl)-3-(4-methoxyanilino)-1-propanol
CID 3273693
2-(4-Chlorophenyl)-N~1~-{2-[4-(4-methoxyphenyl)piperazino]-2-oxoethyl}acetamide
CID 6461820

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
The IUPAC name of [1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate (CID 67282722) is [1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
The canonical SMILES for [1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate is COc1ccc(N2CCN(CCC(OC(N)=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
The InChIKey is ITJYLWCHOYHMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-27-19-8-6-18(7-9-19)25-14-12-24(13-15-25)11-10-20(28-21(23)26)16-2-4-17(22)5-3-16/h2-9,20H,10-15H2,1H3,(H2,23,26).
What are the key properties of [1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate?
[1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate has a molecular weight of 403.91 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate is sourced from PubChem (CID 67282722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).