4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide

C21H23Cl2N5O2 — CID 44571145

IUPAC4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN(C)C
InChIInChI=1S/C21H23Cl2N5O2/c1-28(2)8-7-25-17-9-12-16(10-18(17)30-3)26-11-13(21(24)29)20(12)27-15-6-4-5-14(22)19(15)23/h4-6,9-11,25H,7-8H2,1-3H3,(H2,24,29)(H,26,27)
InChIKeyLYTSYCHITOYPQD-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.37
Rot. Bonds8

About 4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide

4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide (PubChem CID 44571145) has the molecular formula C21H23Cl2N5O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide
PubChem CID44571145
Molecular FormulaC21H23Cl2N5O2
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC Name4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN(C)C
InChIInChI=1S/C21H23Cl2N5O2/c1-28(2)8-7-25-17-9-12-16(10-18(17)30-3)26-11-13(21(24)29)20(12)27-15-6-4-5-14(22)19(15)23/h4-6,9-11,25H,7-8H2,1-3H3,(H2,24,29)(H,26,27)
InChIKeyLYTSYCHITOYPQD-UHFFFAOYSA-N
XLogP4.37
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide?
The IUPAC name of 4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide (CID 44571145) is 4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide is COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN(C)C.
What is the InChIKey of 4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide?
The InChIKey is LYTSYCHITOYPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2/c1-28(2)8-7-25-17-9-12-16(10-18(17)30-3)26-11-13(21(24)29)20(12)27-15-6-4-5-14(22)19(15)23/h4-6,9-11,25H,7-8H2,1-3H3,(H2,24,29)(H,26,27).
What are the key properties of 4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide?
4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide has a molecular weight of 448.35 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 44571145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).