2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C21H21ClN2O3 — CID 26254393

IUPAC2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C21H21ClN2O3/c22-16-10-7-15(8-11-16)9-12-20(25)24-19-6-2-1-5-18(19)21(26)23-14-17-4-3-13-27-17/h1-2,5-12,17H,3-4,13-14H2,(H,23,26)(H,24,25)/b12-9+/t17-/m1/s1
InChIKeyKEVXVUAHEJXNMG-XLNAKTSKSA-N
MW384.86 g/mol
LogP3.90
Rot. Bonds6

About 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 26254393) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID26254393
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C21H21ClN2O3/c22-16-10-7-15(8-11-16)9-12-20(25)24-19-6-2-1-5-18(19)21(26)23-14-17-4-3-13-27-17/h1-2,5-12,17H,3-4,13-14H2,(H,23,26)(H,24,25)/b12-9+/t17-/m1/s1
InChIKeyKEVXVUAHEJXNMG-XLNAKTSKSA-N
XLogP3.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40976161
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 134025055
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26724505
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415747
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935572
2-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415663
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46616574
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 94018644

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 26254393) is 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1.
What is the InChIKey of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is KEVXVUAHEJXNMG-XLNAKTSKSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-16-10-7-15(8-11-16)9-12-20(25)24-19-6-2-1-5-18(19)21(26)23-14-17-4-3-13-27-17/h1-2,5-12,17H,3-4,13-14H2,(H,23,26)(H,24,25)/b12-9+/t17-/m1/s1.
What are the key properties of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 384.86 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 26254393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).