4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide

C22H26N4O3 — CID 11581983

IUPAC4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN)c3C)c2cc1OCC
InChIInChI=1S/C22H26N4O3/c1-4-28-19-9-15-18(10-20(19)29-5-2)25-12-16(22(24)27)21(15)26-17-8-6-7-14(11-23)13(17)3/h6-10,12H,4-5,11,23H2,1-3H3,(H2,24,27)(H,25,26)
InChIKeyGNSUKJUXOSCWLD-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.64
Rot. Bonds8

About 4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide

4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide (PubChem CID 11581983) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide
PubChem CID11581983
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN)c3C)c2cc1OCC
InChIInChI=1S/C22H26N4O3/c1-4-28-19-9-15-18(10-20(19)29-5-2)25-12-16(22(24)27)21(15)26-17-8-6-7-14(11-23)13(17)3/h6-10,12H,4-5,11,23H2,1-3H3,(H2,24,27)(H,25,26)
InChIKeyGNSUKJUXOSCWLD-UHFFFAOYSA-N
XLogP3.64
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The IUPAC name of 4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide (CID 11581983) is 4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The canonical SMILES for 4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN)c3C)c2cc1OCC.
What is the InChIKey of 4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide?
The InChIKey is GNSUKJUXOSCWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-4-28-19-9-15-18(10-20(19)29-5-2)25-12-16(22(24)27)21(15)26-17-8-6-7-14(11-23)13(17)3/h6-10,12H,4-5,11,23H2,1-3H3,(H2,24,27)(H,25,26).
What are the key properties of 4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide?
4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide is sourced from PubChem (CID 11581983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).