N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

C23H29N3O3 — CID 143034758

IUPACN-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCCN(C)CCC2)cc1C
InChIInChI=1S/C23H29N3O3/c1-17-8-9-19(15-18(17)2)22(27)24-21(16-20-7-4-14-29-20)23(28)26-12-5-10-25(3)11-6-13-26/h4,7-9,14-16H,5-6,10-13H2,1-3H3,(H,24,27)/b21-16-
InChIKeyLRNVYWYERLPFDZ-PGMHBOJBSA-N
MW395.50 g/mol
LogP3.22
Rot. Bonds4

About N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide (PubChem CID 143034758) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
PubChem CID143034758
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCCN(C)CCC2)cc1C
InChIInChI=1S/C23H29N3O3/c1-17-8-9-19(15-18(17)2)22(27)24-21(16-20-7-4-14-29-20)23(28)26-12-5-10-25(3)11-6-13-26/h4,7-9,14-16H,5-6,10-13H2,1-3H3,(H,24,27)/b21-16-
InChIKeyLRNVYWYERLPFDZ-PGMHBOJBSA-N
XLogP3.22
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 5409301
N-[1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 820382
N-[(E)-1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 892483
N-[(Z)-1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 24789550
N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5445738
N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6946856
N-[(E)-1-(furan-2-yl)-3-(3-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6021081
4-chloro-N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2302592
4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 143030474
N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
CID 45069037
N-[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 18552651
N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6575923

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide (CID 143034758) is N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCCN(C)CCC2)cc1C.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide?
The InChIKey is LRNVYWYERLPFDZ-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17-8-9-19(15-18(17)2)22(27)24-21(16-20-7-4-14-29-20)23(28)26-12-5-10-25(3)11-6-13-26/h4,7-9,14-16H,5-6,10-13H2,1-3H3,(H,24,27)/b21-16-.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide?
N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide has a molecular weight of 395.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 143034758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).