N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C27H28N2O2 — CID 1042794

IUPACN-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2cccc3ccccc23)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C27H28N2O2/c1-20-13-15-22(16-14-20)26(30)28-25(27(31)29-17-6-2-3-7-18-29)19-23-11-8-10-21-9-4-5-12-24(21)23/h4-5,8-16,19H,2-3,6-7,17-18H2,1H3,(H,28,30)
InChIKeyXJMRVBVINXCUNM-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.32
Rot. Bonds4

About N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 1042794) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID1042794
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC NameN-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2cccc3ccccc23)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C27H28N2O2/c1-20-13-15-22(16-14-20)26(30)28-25(27(31)29-17-6-2-3-7-18-29)19-23-11-8-10-21-9-4-5-12-24(21)23/h4-5,8-16,19H,2-3,6-7,17-18H2,1H3,(H,28,30)
InChIKeyXJMRVBVINXCUNM-UHFFFAOYSA-N
XLogP5.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(Z)-1-naphthalen-1-yl-3-oxo-3-piperazin-1-ylprop-1-en-2-yl]benzamide
CID 99863955
N-[3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2875560
N-[1-(2-hydroxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3132884
N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 46262034
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 46262033
N-[1-(2-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3114615
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 24791570
N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 46861054
N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 46262083
4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2721454
4-methyl-N-[3-(3-methylanilino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 4208761
2-benzamido-3-naphthalen-1-ylprop-2-enoic acid
CID 1099149

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 1042794) is N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2cccc3ccccc23)C(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is XJMRVBVINXCUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-20-13-15-22(16-14-20)26(30)28-25(27(31)29-17-6-2-3-7-18-29)19-23-11-8-10-21-9-4-5-12-24(21)23/h4-5,8-16,19H,2-3,6-7,17-18H2,1H3,(H,28,30).
What are the key properties of N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 412.53 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 1042794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).