2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide

C21H24ClN3O3 — CID 55836840

IUPAC2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide
SMILESCC(C)Oc1cccc(CNC(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)c1
InChIInChI=1S/C21H24ClN3O3/c1-13(2)28-17-5-3-4-14(10-17)12-23-21(27)25-16-8-9-19(22)18(11-16)20(26)24-15-6-7-15/h3-5,8-11,13,15H,6-7,12H2,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeyRBLKZYGJRUIMND-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.34
Rot. Bonds7

About 2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide

2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide (PubChem CID 55836840) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide
PubChem CID55836840
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide
SMILESCC(C)Oc1cccc(CNC(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)c1
InChIInChI=1S/C21H24ClN3O3/c1-13(2)28-17-5-3-4-14(10-17)12-23-21(27)25-16-8-9-19(22)18(11-16)20(26)24-15-6-7-15/h3-5,8-11,13,15H,6-7,12H2,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeyRBLKZYGJRUIMND-UHFFFAOYSA-N
XLogP4.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
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N-[2-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]ethyl]acetamide
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2-chloro-5-[3-(3-chlorophenyl)propanoylamino]-N-cyclopropylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide (CID 55836840) is 2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide is CC(C)Oc1cccc(CNC(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)c1.
What is the InChIKey of 2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide?
The InChIKey is RBLKZYGJRUIMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-13(2)28-17-5-3-4-14(10-17)12-23-21(27)25-16-8-9-19(22)18(11-16)20(26)24-15-6-7-15/h3-5,8-11,13,15H,6-7,12H2,1-2H3,(H,24,26)(H2,23,25,27).
What are the key properties of 2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide?
2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide has a molecular weight of 401.89 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide is sourced from PubChem (CID 55836840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).