4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C22H27ClN2O4 — CID 55595814

IUPAC4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(C)NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)cc1OC
InChIInChI=1S/C22H27ClN2O4/c1-13(2)20(25-21(26)15-6-9-17(23)10-7-15)22(27)24-14(3)16-8-11-18(28-4)19(12-16)29-5/h6-14,20H,1-5H3,(H,24,27)(H,25,26)
InChIKeyKUQCGDFDVITAKR-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.99
Rot. Bonds8

About 4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55595814) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55595814
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(C)NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)cc1OC
InChIInChI=1S/C22H27ClN2O4/c1-13(2)20(25-21(26)15-6-9-17(23)10-7-15)22(27)24-14(3)16-8-11-18(28-4)19(12-16)29-5/h6-14,20H,1-5H3,(H,24,27)(H,25,26)
InChIKeyKUQCGDFDVITAKR-UHFFFAOYSA-N
XLogP3.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
2-chloro-N-[1-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55653743
N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55962435
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
2-chloro-N-[1-[1-(4-ethoxy-3-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46448294
5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 94049074
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 30398853
2-(4-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329407
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
CID 78852706
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55595814) is 4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is COc1ccc(C(C)NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)cc1OC.
What is the InChIKey of 4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is KUQCGDFDVITAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-13(2)20(25-21(26)15-6-9-17(23)10-7-15)22(27)24-14(3)16-8-11-18(28-4)19(12-16)29-5/h6-14,20H,1-5H3,(H,24,27)(H,25,26).
What are the key properties of 4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 418.92 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55595814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).