2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide

C21H22ClN3O — CID 3206665

IUPAC2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide
SMILESCc1cc2cc(C)c(NCCNC(=O)c3ccccc3Cl)nc2cc1C
InChIInChI=1S/C21H22ClN3O/c1-13-10-16-11-15(3)20(25-19(16)12-14(13)2)23-8-9-24-21(26)17-6-4-5-7-18(17)22/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyUHDUKABOHGKULO-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.66
Rot. Bonds5

About 2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide

2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide (PubChem CID 3206665) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide
PubChem CID3206665
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide
SMILESCc1cc2cc(C)c(NCCNC(=O)c3ccccc3Cl)nc2cc1C
InChIInChI=1S/C21H22ClN3O/c1-13-10-16-11-15(3)20(25-19(16)12-14(13)2)23-8-9-24-21(26)17-6-4-5-7-18(17)22/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyUHDUKABOHGKULO-UHFFFAOYSA-N
XLogP4.66
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide (CID 3206665) is 2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide is Cc1cc2cc(C)c(NCCNC(=O)c3ccccc3Cl)nc2cc1C.
What is the InChIKey of 2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide?
The InChIKey is UHDUKABOHGKULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-13-10-16-11-15(3)20(25-19(16)12-14(13)2)23-8-9-24-21(26)17-6-4-5-7-18(17)22/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide?
2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide has a molecular weight of 367.88 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(3,6,7-trimethylquinolin-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 3206665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).