N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride

C23H26ClN5O4 — CID 12919466

IUPACN-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCOc1cc2nc(N(C)CCCNC(=O)c3cc4ccccc4o3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C23H25N5O4.ClH/c1-28(10-6-9-25-22(29)20-11-14-7-4-5-8-17(14)32-20)23-26-16-13-19(31-3)18(30-2)12-15(16)21(24)27-23;/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,25,29)(H2,24,26,27);1H
InChIKeyJIKLFKSJZLMWKT-UHFFFAOYSA-N
MW471.95 g/mol
LogP3.65
Rot. Bonds8

About N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride

N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 12919466) has the molecular formula C23H26ClN5O4 and a molecular weight of 471.95 g/mol. Its IUPAC name is N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID12919466
Molecular FormulaC23H26ClN5O4
Molecular Weight471.95 g/mol
Exact Mass471.17
IUPAC NameN-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCOc1cc2nc(N(C)CCCNC(=O)c3cc4ccccc4o3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C23H25N5O4.ClH/c1-28(10-6-9-25-22(29)20-11-14-7-4-5-8-17(14)32-20)23-26-16-13-19(31-3)18(30-2)12-15(16)21(24)27-23;/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,25,29)(H2,24,26,27);1H
InChIKeyJIKLFKSJZLMWKT-UHFFFAOYSA-N
XLogP3.65
TPSA115.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]-methylamino]propyl]oxolane-2-carboxamide;hydrochloride
CID 76973780
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 10767981
N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride
CID 3049725
2-N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-(trideuteriomethyl)amino]propyl]-6,7-dimethoxyquinazoline-2,4-diamine
CID 169437840
N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 9483304
2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
CID 134115399
N-(3-iodopropyl)-1-benzofuran-2-carboxamide
CID 114504013
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-benzofuran-2-carboxamide
CID 71480807
2-N-(3-aminopropyl)-6,7-dimethoxy-2-N-(trideuteriomethyl)quinazoline-2,4-diamine
CID 46780251
N-[3-[(4-amino-6,7-dimethylquinazolin-2-yl)-methylamino]propyl]pyrrolidine-2-carboxamide
CID 143494263
N-[3-[(2-aminobenzoyl)amino]propyl]-1-benzofuran-2-carboxamide
CID 41448519
N-[2-(1-benzofuran-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 99809958

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride (CID 12919466) is N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride is COc1cc2nc(N(C)CCCNC(=O)c3cc4ccccc4o3)nc(N)c2cc1OC.Cl.
What is the InChIKey of N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is JIKLFKSJZLMWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4.ClH/c1-28(10-6-9-25-22(29)20-11-14-7-4-5-8-17(14)32-20)23-26-16-13-19(31-3)18(30-2)12-15(16)21(24)27-23;/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,25,29)(H2,24,26,27);1H.
What are the key properties of N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride?
N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 471.95 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 12919466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).