N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

C21H23ClN2O4 — CID 9417466

IUPACN-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-24(13-20(25)23-17-8-6-16(22)7-9-17)21(26)15-4-10-18(11-5-15)28-14-19-3-2-12-27-19/h4-11,19H,2-3,12-14H2,1H3,(H,23,25)/t19-/m0/s1
InChIKeyQMBLHQVAYWZHHY-IBGZPJMESA-N
MW402.88 g/mol
LogP3.61
Rot. Bonds7

About N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 9417466) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
PubChem CID9417466
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC NameN-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-24(13-20(25)23-17-8-6-16(22)7-9-17)21(26)15-4-10-18(11-5-15)28-14-19-3-2-12-27-19/h4-11,19H,2-3,12-14H2,1H3,(H,23,25)/t19-/m0/s1
InChIKeyQMBLHQVAYWZHHY-IBGZPJMESA-N
XLogP3.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(oxolan-2-ylmethoxy)benzamide
CID 24818207
2-(4-chlorophenoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 9295205
[2-(4-chloroanilino)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2559634
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-(oxolan-2-ylmethoxy)benzamide
CID 42939871
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
4-amino-N-[4-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 119283533
3-acetamido-N-[4-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 131890314
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 4957861
(E)-3-(4-chlorophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17195491
2-ethoxy-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 131944561
N-[5-chloro-2-(dimethylamino)phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55337026

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 9417466) is N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1.
What is the InChIKey of N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is QMBLHQVAYWZHHY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-24(13-20(25)23-17-8-6-16(22)7-9-17)21(26)15-4-10-18(11-5-15)28-14-19-3-2-12-27-19/h4-11,19H,2-3,12-14H2,1H3,(H,23,25)/t19-/m0/s1.
What are the key properties of N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 402.88 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 9417466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).