N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide

C20H19BrN2O3 — CID 175588338

IUPACN-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CN(C(=O)C=Cc3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C20H19BrN2O3/c1-26-18-9-5-15(6-10-18)20(25)22-17-12-23(13-17)19(24)11-4-14-2-7-16(21)8-3-14/h2-11,17H,12-13H2,1H3,(H,22,25)
InChIKeyPEPNXHSSRXCLBJ-UHFFFAOYSA-N
MW415.29 g/mol
LogP3.11
Rot. Bonds5

About N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide

N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide (PubChem CID 175588338) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide
PubChem CID175588338
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC NameN-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CN(C(=O)C=Cc3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C20H19BrN2O3/c1-26-18-9-5-15(6-10-18)20(25)22-17-12-23(13-17)19(24)11-4-14-2-7-16(21)8-3-14/h2-11,17H,12-13H2,1H3,(H,22,25)
InChIKeyPEPNXHSSRXCLBJ-UHFFFAOYSA-N
XLogP3.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide (CID 175588338) is N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC2CN(C(=O)C=Cc3ccc(Br)cc3)C2)cc1.
What is the InChIKey of N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide?
The InChIKey is PEPNXHSSRXCLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-26-18-9-5-15(6-10-18)20(25)22-17-12-23(13-17)19(24)11-4-14-2-7-16(21)8-3-14/h2-11,17H,12-13H2,1H3,(H,22,25).
What are the key properties of N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide?
N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide has a molecular weight of 415.29 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-bromophenyl)prop-2-enoyl]azetidin-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 175588338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).