3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

C28H34ClN3O3 — CID 70312942

IUPAC3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1cccc(-c2ccc(CN3C[C@@H](C4CC=C(Cl)CC4)OC3=O)cc2)c1
InChIInChI=1S/C28H34ClN3O3/c1-30(2)15-16-31(3)27(33)24-6-4-5-23(17-24)21-9-7-20(8-10-21)18-32-19-26(35-28(32)34)22-11-13-25(29)14-12-22/h4-10,13,17,22,26H,11-12,14-16,18-19H2,1-3H3/t22?,26-/m0/s1
InChIKeyCIPJWBPDXOQANK-XGCAABAXSA-N
MW496.05 g/mol
LogP5.23
Rot. Bonds8

About 3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (PubChem CID 70312942) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is 3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
PubChem CID70312942
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Name3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1cccc(-c2ccc(CN3C[C@@H](C4CC=C(Cl)CC4)OC3=O)cc2)c1
InChIInChI=1S/C28H34ClN3O3/c1-30(2)15-16-31(3)27(33)24-6-4-5-23(17-24)21-9-7-20(8-10-21)18-32-19-26(35-28(32)34)22-11-13-25(29)14-12-22/h4-10,13,17,22,26H,11-12,14-16,18-19H2,1-3H3/t22?,26-/m0/s1
InChIKeyCIPJWBPDXOQANK-XGCAABAXSA-N
XLogP5.23
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4'-(2-Oxo-1-oxa-3-aza-spiro[4.5]dec-3-ylmethyl)-biphenyl-4-carbaldehyde
CID 24983951
N-[2-(dimethylamino)ethyl]-3-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzamide
CID 57559815
3-[4-[[(5R)-5-(4-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 59515456
8-(2,3-Dimethylbenzoyl)-3-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902022
3-[(4-Tert-butylphenyl)methyl]-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902037
N-[2-(dimethylamino)ethyl]-N-ethyl-4-[4-[[(5R)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]benzamide
CID 70838011
3-[4-[1-[[2-(5-chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylbenzamide
CID 71130915
4-[4-[1-[[2-(5-Chloro-2-oxo-3a,4-dihydro-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
CID 71133569
[(3R,4S)-3-[(3-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 142424359
[1-[2-[5-(2-Butyl-5-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]ethyl-formylamino]-4-(2-ethylphenyl)-3-methylbutan-2-yl] acetate;ethane
CID 142589722
N-[2-(dimethylamino)ethyl]-3-[4-[(5-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]benzamide;(Z)-3-methylpent-2-ene;(Z)-pent-2-ene;propane
CID 143501503
Buta-1,3-diene;ethane;3-[[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;prop-1-ene
CID 143501544

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (CID 70312942) is 3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is CN(C)CCN(C)C(=O)c1cccc(-c2ccc(CN3C[C@@H](C4CC=C(Cl)CC4)OC3=O)cc2)c1.
What is the InChIKey of 3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The InChIKey is CIPJWBPDXOQANK-XGCAABAXSA-N. The full InChI is InChI=1S/C28H34ClN3O3/c1-30(2)15-16-31(3)27(33)24-6-4-5-23(17-24)21-9-7-20(8-10-21)18-32-19-26(35-28(32)34)22-11-13-25(29)14-12-22/h4-10,13,17,22,26H,11-12,14-16,18-19H2,1-3H3/t22?,26-/m0/s1.
What are the key properties of 3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide has a molecular weight of 496.05 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(5R)-5-(4-chlorocyclohex-3-en-1-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is sourced from PubChem (CID 70312942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).