3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide

C23H23ClN2O3 — CID 26787994

IUPAC3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)c1
InChIInChI=1S/C23H23ClN2O3/c1-3-26(4-2)23(28)17-6-5-7-20(14-17)25-22(27)11-8-16-12-18-13-19(24)9-10-21(18)29-15-16/h5-14H,3-4,15H2,1-2H3,(H,25,27)/b11-8+
InChIKeyWQSLRBRGHCODLK-DHZHZOJOSA-N
MW410.90 g/mol
LogP4.79
Rot. Bonds6

About 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide

3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide (PubChem CID 26787994) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide
PubChem CID26787994
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)c1
InChIInChI=1S/C23H23ClN2O3/c1-3-26(4-2)23(28)17-6-5-7-20(14-17)25-22(27)11-8-16-12-18-13-19(24)9-10-21(18)29-15-16/h5-14H,3-4,15H2,1-2H3,(H,25,27)/b11-8+
InChIKeyWQSLRBRGHCODLK-DHZHZOJOSA-N
XLogP4.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.79
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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Related Compounds

(E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719417
(E)-N-(3-chlorophenyl)-3-(2H-chromen-3-yl)prop-2-enamide
CID 7465060
(E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
CID 110886570
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
(E)-N-(2-acetamido-5-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-enamide
CID 60621212
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
CID 24515923
(E)-3-(2H-chromen-3-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 7465050
3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471268
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 134025055
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide (CID 26787994) is 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)c1.
What is the InChIKey of 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide?
The InChIKey is WQSLRBRGHCODLK-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-3-26(4-2)23(28)17-6-5-7-20(14-17)25-22(27)11-8-16-12-18-13-19(24)9-10-21(18)29-15-16/h5-14H,3-4,15H2,1-2H3,(H,25,27)/b11-8+.
What are the key properties of 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide?
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide has a molecular weight of 410.90 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 26787994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).