1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide

C20H27N3O4 — CID 171139181

IUPAC1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide
SMILESCOc1ccc(C=CC(=O)N2CC(N3CCC(C(N)=O)CC3)C2)cc1OC
InChIInChI=1S/C20H27N3O4/c1-26-17-5-3-14(11-18(17)27-2)4-6-19(24)23-12-16(13-23)22-9-7-15(8-10-22)20(21)25/h3-6,11,15-16H,7-10,12-13H2,1-2H3,(H2,21,25)
InChIKeyORMCZEACGRPHEB-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.13
Rot. Bonds6

About 1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide

1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide (PubChem CID 171139181) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide
PubChem CID171139181
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide
SMILESCOc1ccc(C=CC(=O)N2CC(N3CCC(C(N)=O)CC3)C2)cc1OC
InChIInChI=1S/C20H27N3O4/c1-26-17-5-3-14(11-18(17)27-2)4-6-19(24)23-12-16(13-23)22-9-7-15(8-10-22)20(21)25/h3-6,11,15-16H,7-10,12-13H2,1-2H3,(H2,21,25)
InChIKeyORMCZEACGRPHEB-UHFFFAOYSA-N
XLogP1.13
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one
CID 121154804
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 121164952
3-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159899
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 121146992

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide (CID 171139181) is 1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide is COc1ccc(C=CC(=O)N2CC(N3CCC(C(N)=O)CC3)C2)cc1OC.
What is the InChIKey of 1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide?
The InChIKey is ORMCZEACGRPHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-26-17-5-3-14(11-18(17)27-2)4-6-19(24)23-12-16(13-23)22-9-7-15(8-10-22)20(21)25/h3-6,11,15-16H,7-10,12-13H2,1-2H3,(H2,21,25).
What are the key properties of 1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide?
1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 171139181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).