4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide

C25H28N6O3 — CID 174510845

IUPAC4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cn4ccnc4)c3CN)c2cc1OCC
InChIInChI=1S/C25H28N6O3/c1-3-33-22-10-17-21(11-23(22)34-4-2)29-13-19(25(27)32)24(17)30-20-7-5-6-16(18(20)12-26)14-31-9-8-28-15-31/h5-11,13,15H,3-4,12,14,26H2,1-2H3,(H2,27,32)(H,29,30)
InChIKeyGVNXBJKXHVTYCA-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.58
Rot. Bonds10

About 4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide

4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide (PubChem CID 174510845) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide
PubChem CID174510845
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cn4ccnc4)c3CN)c2cc1OCC
InChIInChI=1S/C25H28N6O3/c1-3-33-22-10-17-21(11-23(22)34-4-2)29-13-19(25(27)32)24(17)30-20-7-5-6-16(18(20)12-26)14-31-9-8-28-15-31/h5-11,13,15H,3-4,12,14,26H2,1-2H3,(H2,27,32)(H,29,30)
InChIKeyGVNXBJKXHVTYCA-UHFFFAOYSA-N
XLogP3.58
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide?
The IUPAC name of 4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide (CID 174510845) is 4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide?
The canonical SMILES for 4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cn4ccnc4)c3CN)c2cc1OCC.
What is the InChIKey of 4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide?
The InChIKey is GVNXBJKXHVTYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-3-33-22-10-17-21(11-23(22)34-4-2)29-13-19(25(27)32)24(17)30-20-7-5-6-16(18(20)12-26)14-31-9-8-28-15-31/h5-11,13,15H,3-4,12,14,26H2,1-2H3,(H2,27,32)(H,29,30).
What are the key properties of 4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide?
4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-3-(imidazol-1-ylmethyl)anilino]-6,7-diethoxyquinoline-3-carboxamide is sourced from PubChem (CID 174510845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).