4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide

C23H24ClN3O5 — CID 173202750

IUPAC4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide
SMILESCONC(=O)N1CCN(C(=O)/C=C/c2cccc(Cl)c2-c2ccc3c(c2)CCOO3)CC1
InChIInChI=1S/C23H24ClN3O5/c1-30-25-23(29)27-12-10-26(11-13-27)21(28)8-6-16-3-2-4-19(24)22(16)18-5-7-20-17(15-18)9-14-31-32-20/h2-8,15H,9-14H2,1H3,(H,25,29)/b8-6+
InChIKeyVEXPGRDSOCZABJ-SOFGYWHQSA-N
MW457.91 g/mol
LogP3.30
Rot. Bonds4

About 4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide

4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide (PubChem CID 173202750) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is 4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide
PubChem CID173202750
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide
SMILESCONC(=O)N1CCN(C(=O)/C=C/c2cccc(Cl)c2-c2ccc3c(c2)CCOO3)CC1
InChIInChI=1S/C23H24ClN3O5/c1-30-25-23(29)27-12-10-26(11-13-27)21(28)8-6-16-3-2-4-19(24)22(16)18-5-7-20-17(15-18)9-14-31-32-20/h2-8,15H,9-14H2,1H3,(H,25,29)/b8-6+
InChIKeyVEXPGRDSOCZABJ-SOFGYWHQSA-N
XLogP3.30
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 173202776
ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate
CID 173202654
N-[1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(4-formamidopiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidin-4-yl]formamide
CID 91538813
1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 90715927
ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 91583139
1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 22498594
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33006279
3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55914109
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 4131960
ethyl 1-[(E)-3-[6-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[4-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 87973766
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide?
The IUPAC name of 4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide (CID 173202750) is 4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide.
What is the SMILES notation for 4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide?
The canonical SMILES for 4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide is CONC(=O)N1CCN(C(=O)/C=C/c2cccc(Cl)c2-c2ccc3c(c2)CCOO3)CC1.
What is the InChIKey of 4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide?
The InChIKey is VEXPGRDSOCZABJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c1-30-25-23(29)27-12-10-26(11-13-27)21(28)8-6-16-3-2-4-19(24)22(16)18-5-7-20-17(15-18)9-14-31-32-20/h2-8,15H,9-14H2,1H3,(H,25,29)/b8-6+.
What are the key properties of 4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide?
4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide has a molecular weight of 457.91 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-chloro-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]prop-2-enoyl]-N-methoxypiperazine-1-carboxamide is sourced from PubChem (CID 173202750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).