3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide

C23H22ClN3O3 — CID 24614186

IUPAC3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)c1
InChIInChI=1S/C23H22ClN3O3/c24-18-5-7-21-17(12-18)11-15(14-30-21)3-8-22(28)26-19-13-16(23(25)29)4-6-20(19)27-9-1-2-10-27/h3-8,11-13H,1-2,9-10,14H2,(H2,25,29)(H,26,28)/b8-3+
InChIKeyFWGGHLDSCJRUKB-FPYGCLRLSA-N
MW423.90 g/mol
LogP4.01
Rot. Bonds5

About 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide

3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 24614186) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
PubChem CID24614186
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)c1
InChIInChI=1S/C23H22ClN3O3/c24-18-5-7-21-17(12-18)11-15(14-30-21)3-8-22(28)26-19-13-16(23(25)29)4-6-20(19)27-9-1-2-10-27/h3-8,11-13H,1-2,9-10,14H2,(H2,25,29)(H,26,28)/b8-3+
InChIKeyFWGGHLDSCJRUKB-FPYGCLRLSA-N
XLogP4.01
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24516163
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614118
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55795367
(E)-N-(2-acetamido-5-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-enamide
CID 60621212
3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide
CID 24632180
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41270258
(E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719417
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 26787994
3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471268
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 134025055

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide (CID 24614186) is 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide is NC(=O)c1ccc(N2CCCC2)c(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]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is FWGGHLDSCJRUKB-FPYGCLRLSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c24-18-5-7-21-17(12-18)11-15(14-30-21)3-8-22(28)26-19-13-16(23(25)29)4-6-20(19)27-9-1-2-10-27/h3-8,11-13H,1-2,9-10,14H2,(H2,25,29)(H,26,28)/b8-3+.
What are the key properties of 3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 423.90 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 24614186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).