N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide

C20H28ClN3O3 — CID 46438037

IUPACN-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
SMILESO=C(NCCCC(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1)C1CC1
InChIInChI=1S/C20H28ClN3O3/c21-17-5-7-18(8-6-17)27-15-14-23-10-12-24(13-11-23)19(25)2-1-9-22-20(26)16-3-4-16/h5-8,16H,1-4,9-15H2,(H,22,26)
InChIKeyFXLZZLUHVRYVDN-UHFFFAOYSA-N
MW393.92 g/mol
LogP2.17
Rot. Bonds9

About N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide

N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide (PubChem CID 46438037) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
PubChem CID46438037
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC NameN-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
SMILESO=C(NCCCC(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1)C1CC1
InChIInChI=1S/C20H28ClN3O3/c21-17-5-7-18(8-6-17)27-15-14-23-10-12-24(13-11-23)19(25)2-1-9-22-20(26)16-3-4-16/h5-8,16H,1-4,9-15H2,(H,22,26)
InChIKeyFXLZZLUHVRYVDN-UHFFFAOYSA-N
XLogP2.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 46483004
1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea
CID 16621685
4-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]pentan-1-one
CID 120564268
N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide
CID 46429504
1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-cyclopentylsulfonylethanone
CID 78884804
4-amino-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 119833017
3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 120612068
2-[[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 8683207
N-[(4-chlorophenyl)methyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55853684
1-[2-(4-methoxyphenoxy)ethyl]-N-propylpiperidine-4-carboxamide
CID 134046333
2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356
1-(4-aminopiperidin-1-yl)-3-(4-chlorophenoxy)propan-1-one;hydrochloride
CID 119373511

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide (CID 46438037) is N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide is O=C(NCCCC(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1)C1CC1.
What is the InChIKey of N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide?
The InChIKey is FXLZZLUHVRYVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c21-17-5-7-18(8-6-17)27-15-14-23-10-12-24(13-11-23)19(25)2-1-9-22-20(26)16-3-4-16/h5-8,16H,1-4,9-15H2,(H,22,26).
What are the key properties of N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide?
N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide has a molecular weight of 393.92 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide is sourced from PubChem (CID 46438037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).