methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate

C17H21Cl2N3O3 — CID 6054476

IUPACmethyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H21Cl2N3O3/c1-20(2)11-13(17(24)25-3)16(23)22-8-6-21(7-9-22)12-4-5-14(18)15(19)10-12/h4-5,10-11H,6-9H2,1-3H3/b13-11-
InChIKeyZYYZXIDLFFOOSA-QBFSEMIESA-N
MW386.28 g/mol
LogP2.26
Rot. Bonds4

About methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate

methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate (PubChem CID 6054476) has the molecular formula C17H21Cl2N3O3 and a molecular weight of 386.28 g/mol. Its IUPAC name is methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate
PubChem CID6054476
Molecular FormulaC17H21Cl2N3O3
Molecular Weight386.28 g/mol
Exact Mass385.10
IUPAC Namemethyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H21Cl2N3O3/c1-20(2)11-13(17(24)25-3)16(23)22-8-6-21(7-9-22)12-4-5-14(18)15(19)10-12/h4-5,10-11H,6-9H2,1-3H3/b13-11-
InChIKeyZYYZXIDLFFOOSA-QBFSEMIESA-N
XLogP2.26
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
N-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide
CID 166406805
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113080152
4-(3,4-dichlorophenyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3686318
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenoxy)phenyl]methanone
CID 25093752
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
CID 1303338
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335
methyl 3-[(3,4-dichlorophenyl)methoxyimino]-2-(dimethylaminomethylidene)butanoate
CID 54090550
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951
4-(3,4-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
CID 2956761
sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid
CID 54608754

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate?
The IUPAC name of methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate (CID 6054476) is methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate is COC(=O)/C(=C\N(C)C)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate?
The InChIKey is ZYYZXIDLFFOOSA-QBFSEMIESA-N. The full InChI is InChI=1S/C17H21Cl2N3O3/c1-20(2)11-13(17(24)25-3)16(23)22-8-6-21(7-9-22)12-4-5-14(18)15(19)10-12/h4-5,10-11H,6-9H2,1-3H3/b13-11-.
What are the key properties of methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate?
methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate has a molecular weight of 386.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 6054476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).