N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide

C27H35N3O4 — CID 58460303

IUPACN-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC(COc2cccc3nc(C)cc(N)c23)C(C)C)cc1OC
InChIInChI=1S/C27H35N3O4/c1-6-7-13-33-23-12-11-19(15-25(23)32-5)27(31)30-22(17(2)3)16-34-24-10-8-9-21-26(24)20(28)14-18(4)29-21/h8-12,14-15,17,22H,6-7,13,16H2,1-5H3,(H2,28,29)(H,30,31)
InChIKeySMXYZZROYJNPJY-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.15
Rot. Bonds11

About N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide

N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide (PubChem CID 58460303) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide
PubChem CID58460303
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC NameN-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC(COc2cccc3nc(C)cc(N)c23)C(C)C)cc1OC
InChIInChI=1S/C27H35N3O4/c1-6-7-13-33-23-12-11-19(15-25(23)32-5)27(31)30-22(17(2)3)16-34-24-10-8-9-21-26(24)20(28)14-18(4)29-21/h8-12,14-15,17,22H,6-7,13,16H2,1-5H3,(H2,28,29)(H,30,31)
InChIKeySMXYZZROYJNPJY-UHFFFAOYSA-N
XLogP5.15
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 117996749
CID 117996749
CID 117996541
CID 117996541
CID 118607432
CID 118607432
CID 10252411
CID 10252411
CID 10293089
CID 10293089
CID 10320002
CID 10320002
CID 10387351
CID 10387351
CID 11362483
CID 11362483
CID 1504527
CID 1504527
CID 44570804
CID 44570804
CID 44446355
CID 44446355
CID 44446361
CID 44446361

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide?
The IUPAC name of N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide (CID 58460303) is N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide.
What is the SMILES notation for N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide?
The canonical SMILES for N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide is CCCCOc1ccc(C(=O)NC(COc2cccc3nc(C)cc(N)c23)C(C)C)cc1OC.
What is the InChIKey of N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide?
The InChIKey is SMXYZZROYJNPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-6-7-13-33-23-12-11-19(15-25(23)32-5)27(31)30-22(17(2)3)16-34-24-10-8-9-21-26(24)20(28)14-18(4)29-21/h8-12,14-15,17,22H,6-7,13,16H2,1-5H3,(H2,28,29)(H,30,31).
What are the key properties of N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide?
N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide has a molecular weight of 465.59 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide is sourced from PubChem (CID 58460303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).