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

C21H21ClN2O3 — CID 17205610

IUPAC4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C21H21ClN2O3/c22-19-6-2-1-4-15(19)9-12-20(25)24-17-10-7-16(8-11-17)21(26)23-14-18-5-3-13-27-18/h1-2,4,6-12,18H,3,5,13-14H2,(H,23,26)(H,24,25)/b12-9+
InChIKeyVANILSFXJMRGBO-FMIVXFBMSA-N
MW384.86 g/mol
LogP3.90
Rot. Bonds6

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

4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17205610) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17205610
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C21H21ClN2O3/c22-19-6-2-1-4-15(19)9-12-20(25)24-17-10-7-16(8-11-17)21(26)23-14-18-5-3-13-27-18/h1-2,4,6-12,18H,3,5,13-14H2,(H,23,26)(H,24,25)/b12-9+
InChIKeyVANILSFXJMRGBO-FMIVXFBMSA-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

4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205611
(E)-3-(2-chlorophenyl)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enamide
CID 41178244
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202638
(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 6134033
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935572
4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205794
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
3-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17205629
(E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide
CID 97180717
4-[(3-chlorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205676

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 17205610) is 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(/C=C/c1ccccc1Cl)Nc1ccc(C(=O)NCC2CCCO2)cc1.
What is the InChIKey of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is VANILSFXJMRGBO-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-19-6-2-1-4-15(19)9-12-20(25)24-17-10-7-16(8-11-17)21(26)23-14-18-5-3-13-27-18/h1-2,4,6-12,18H,3,5,13-14H2,(H,23,26)(H,24,25)/b12-9+.
What are the key properties of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)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 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17205610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).