N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide

C28H29Cl2N3O3 — CID 19935020

About N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide

N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide (PubChem CID 19935020) has the molecular formula C28H29Cl2N3O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide
• PubChem CID: 19935020
• Molecular Formula: C28H29Cl2N3O3
• Molecular Weight: 526.46 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide
• SMILES: Cc1cc(NC(=O)NC(=O)c2ccccc2Cl)c(C)c(Cl)c1Oc1c(C)c(C)c(N)c2c1CCCC2
• InChI: InChI=1S/C28H29Cl2N3O3/c1-14-13-22(32-28(35)33-27(34)20-11-7-8-12-21(20)29)17(4)23(30)25(14)36-26-16(3)15(2)24(31)18-9-5-6-10-19(18)26/h7-8,11-13H,5-6,9-10,31H2,1-4H3,(H2,32,33,34,35)
• InChIKey: BCKLTALIJLKDIZ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide?

The IUPAC name of N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide (CID 19935020) is N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide.

What is the SMILES notation for N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide?

The canonical SMILES for N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide is Cc1cc(NC(=O)NC(=O)c2ccccc2Cl)c(C)c(Cl)c1Oc1c(C)c(C)c(N)c2c1CCCC2.

What is the InChIKey of N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide?

The InChIKey is BCKLTALIJLKDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O3/c1-14-13-22(32-28(35)33-27(34)20-11-7-8-12-21(20)29)17(4)23(30)25(14)36-26-16(3)15(2)24(31)18-9-5-6-10-19(18)26/h7-8,11-13H,5-6,9-10,31H2,1-4H3,(H2,32,33,34,35).

What are the key properties of N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide?

N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide has a molecular weight of 526.46 g/mol, XLogP of 7.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide is sourced from PubChem (CID 19935020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).