N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide

C26H30BrN3O4 — CID 46020178

IUPACN-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(=O)N2CCOCC2)C2CCN(C(=O)c3cccc(Br)c3)CC2)c1
InChIInChI=1S/C26H30BrN3O4/c1-18-4-2-5-20(16-18)24(31)28-23(26(33)30-12-14-34-15-13-30)19-8-10-29(11-9-19)25(32)21-6-3-7-22(27)17-21/h2-7,16-17,19,23H,8-15H2,1H3,(H,28,31)
InChIKeyYCEYZMOOKMZMGR-UHFFFAOYSA-N
MW528.45 g/mol
LogP3.27
Rot. Bonds5

About N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide

N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide (PubChem CID 46020178) has the molecular formula C26H30BrN3O4 and a molecular weight of 528.45 g/mol. Its IUPAC name is N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide
PubChem CID46020178
Molecular FormulaC26H30BrN3O4
Molecular Weight528.45 g/mol
Exact Mass527.14
IUPAC NameN-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(=O)N2CCOCC2)C2CCN(C(=O)c3cccc(Br)c3)CC2)c1
InChIInChI=1S/C26H30BrN3O4/c1-18-4-2-5-20(16-18)24(31)28-23(26(33)30-12-14-34-15-13-30)19-8-10-29(11-9-19)25(32)21-6-3-7-22(27)17-21/h2-7,16-17,19,23H,8-15H2,1H3,(H,28,31)
InChIKeyYCEYZMOOKMZMGR-UHFFFAOYSA-N
XLogP3.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide (CID 46020178) is N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(C(=O)N2CCOCC2)C2CCN(C(=O)c3cccc(Br)c3)CC2)c1.
What is the InChIKey of N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide?
The InChIKey is YCEYZMOOKMZMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O4/c1-18-4-2-5-20(16-18)24(31)28-23(26(33)30-12-14-34-15-13-30)19-8-10-29(11-9-19)25(32)21-6-3-7-22(27)17-21/h2-7,16-17,19,23H,8-15H2,1H3,(H,28,31).
What are the key properties of N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide?
N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide has a molecular weight of 528.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-bromobenzoyl)piperidin-4-yl]-2-morpholin-4-yl-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 46020178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).