2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide

C18H22ClN3O2 — CID 31426573

IUPAC2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide
SMILESO=C(CN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1)NC1CC1
InChIInChI=1S/C18H22ClN3O2/c19-15-3-1-2-14(12-15)4-7-18(24)22-10-8-21(9-11-22)13-17(23)20-16-5-6-16/h1-4,7,12,16H,5-6,8-11,13H2,(H,20,23)/b7-4+
InChIKeyMKTTZYPUSCDTEU-QPJJXVBHSA-N
MW347.85 g/mol
LogP1.78
Rot. Bonds5

About 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide

2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide (PubChem CID 31426573) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide
PubChem CID31426573
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide
SMILESO=C(CN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1)NC1CC1
InChIInChI=1S/C18H22ClN3O2/c19-15-3-1-2-14(12-15)4-7-18(24)22-10-8-21(9-11-22)13-17(23)20-16-5-6-16/h1-4,7,12,16H,5-6,8-11,13H2,(H,20,23)/b7-4+
InChIKeyMKTTZYPUSCDTEU-QPJJXVBHSA-N
XLogP1.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 31426569
N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 39633785
N-cyclopropyl-2-[4-[(Z)-3-naphthalen-1-ylprop-2-enoyl]piperazin-1-yl]acetamide
CID 97433139
N-[1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-3-yl]propanamide
CID 51101463
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
3-chloro-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]benzamide
CID 108559869
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
2-[4-[1-(3-chlorophenyl)cyclopentanecarbonyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 39279831
2-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 51206927
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide (CID 31426573) is 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide is O=C(CN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1)NC1CC1.
What is the InChIKey of 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide?
The InChIKey is MKTTZYPUSCDTEU-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c19-15-3-1-2-14(12-15)4-7-18(24)22-10-8-21(9-11-22)13-17(23)20-16-5-6-16/h1-4,7,12,16H,5-6,8-11,13H2,(H,20,23)/b7-4+.
What are the key properties of 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide?
2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide has a molecular weight of 347.85 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 31426573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).