N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide

C27H29N3O3 — CID 54241630

IUPACN,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C=C2CCc3cc(OCCc4cnc[nH]4)ccc3C2=O)cc1
InChIInChI=1S/C27H29N3O3/c1-3-30(4-2)27(32)20-7-5-19(6-8-20)15-22-10-9-21-16-24(11-12-25(21)26(22)31)33-14-13-23-17-28-18-29-23/h5-8,11-12,15-18H,3-4,9-10,13-14H2,1-2H3,(H,28,29)
InChIKeyQQKNZLDBKILHBE-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.73
Rot. Bonds8

About N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide

N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide (PubChem CID 54241630) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide
PubChem CID54241630
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C=C2CCc3cc(OCCc4cnc[nH]4)ccc3C2=O)cc1
InChIInChI=1S/C27H29N3O3/c1-3-30(4-2)27(32)20-7-5-19(6-8-20)15-22-10-9-21-16-24(11-12-25(21)26(22)31)33-14-13-23-17-28-18-29-23/h5-8,11-12,15-18H,3-4,9-10,13-14H2,1-2H3,(H,28,29)
InChIKeyQQKNZLDBKILHBE-UHFFFAOYSA-N
XLogP4.73
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide (CID 54241630) is N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide is CCN(CC)C(=O)c1ccc(C=C2CCc3cc(OCCc4cnc[nH]4)ccc3C2=O)cc1.
What is the InChIKey of N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide?
The InChIKey is QQKNZLDBKILHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-30(4-2)27(32)20-7-5-19(6-8-20)15-22-10-9-21-16-24(11-12-25(21)26(22)31)33-14-13-23-17-28-18-29-23/h5-8,11-12,15-18H,3-4,9-10,13-14H2,1-2H3,(H,28,29).
What are the key properties of N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide?
N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[6-[2-(1H-imidazol-5-yl)ethoxy]-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzamide is sourced from PubChem (CID 54241630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).