2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide

C21H24ClN3O2 — CID 71453701

IUPAC2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)NC)c2)c1
InChIInChI=1S/C21H24ClN3O2/c1-13(2)14-7-6-8-15(11-14)21(3,4)25-20(27)24-16-9-10-18(22)17(12-16)19(26)23-5/h6-12H,1H2,2-5H3,(H,23,26)(H2,24,25,27)
InChIKeyCQDSXMMXXHYCLU-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.79
Rot. Bonds5

About 2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide

2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide (PubChem CID 71453701) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
PubChem CID71453701
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)NC)c2)c1
InChIInChI=1S/C21H24ClN3O2/c1-13(2)14-7-6-8-15(11-14)21(3,4)25-20(27)24-16-9-10-18(22)17(12-16)19(26)23-5/h6-12H,1H2,2-5H3,(H,23,26)(H2,24,25,27)
InChIKeyCQDSXMMXXHYCLU-UHFFFAOYSA-N
XLogP4.79
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide?
The IUPAC name of 2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide (CID 71453701) is 2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide.
What is the SMILES notation for 2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide?
The canonical SMILES for 2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)NC)c2)c1.
What is the InChIKey of 2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide?
The InChIKey is CQDSXMMXXHYCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-13(2)14-7-6-8-15(11-14)21(3,4)25-20(27)24-16-9-10-18(22)17(12-16)19(26)23-5/h6-12H,1H2,2-5H3,(H,23,26)(H2,24,25,27).
What are the key properties of 2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide?
2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide has a molecular weight of 385.90 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide is sourced from PubChem (CID 71453701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).