N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide

C26H31N3O6 — CID 123835407

IUPACN-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide
SMILESCCCCOc1cc(C(=O)NC(C)COc2cccc3nc(C)cc(N)c23)ccc1OC.O=C=O
InChIInChI=1S/C25H31N3O4.CO2/c1-5-6-12-31-23-14-18(10-11-21(23)30-4)25(29)28-17(3)15-32-22-9-7-8-20-24(22)19(26)13-16(2)27-20;2-1-3/h7-11,13-14,17H,5-6,12,15H2,1-4H3,(H2,26,27)(H,28,29);
InChIKeyVYRCWTWGLGTQSM-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.93
Rot. Bonds10

About N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide

N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide (PubChem CID 123835407) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide.

Molecular Properties

Compound NameN-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide
PubChem CID123835407
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC NameN-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide
SMILESCCCCOc1cc(C(=O)NC(C)COc2cccc3nc(C)cc(N)c23)ccc1OC.O=C=O
InChIInChI=1S/C25H31N3O4.CO2/c1-5-6-12-31-23-14-18(10-11-21(23)30-4)25(29)28-17(3)15-32-22-9-7-8-20-24(22)19(26)13-16(2)27-20;2-1-3/h7-11,13-14,17H,5-6,12,15H2,1-4H3,(H2,26,27)(H,28,29);
InChIKeyVYRCWTWGLGTQSM-UHFFFAOYSA-N
XLogP3.93
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.93
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-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide
CID 123502778
N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 58460441
N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-methylbenzamide;carbon dioxide
CID 123575535
N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butyl-3-methoxybenzamide;carbon dioxide
CID 123812005
N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]benzamide
CID 58460351
N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-3-(3-hydroxypropoxy)-4-methoxybenzamide;carbon dioxide
CID 159342253
4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid
CID 66746126
N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;bis(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]-3-hydroxy-5-methylbenzamide;hexakis(carbon dioxide)
CID 160622282
N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide)
CID 161376613
N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide
CID 58460319
N-[(2S)-1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxybenzamide
CID 58460428
N-[1-(4-amino-2-methylquinolin-5-yl)oxy-2-methylpropan-2-yl]-3-methoxy-4-methylbenzamide;carbon dioxide
CID 123992201

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide?
The IUPAC name of N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide (CID 123835407) is N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide.
What is the SMILES notation for N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide?
The canonical SMILES for N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide is CCCCOc1cc(C(=O)NC(C)COc2cccc3nc(C)cc(N)c23)ccc1OC.O=C=O.
What is the InChIKey of N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide?
The InChIKey is VYRCWTWGLGTQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4.CO2/c1-5-6-12-31-23-14-18(10-11-21(23)30-4)25(29)28-17(3)15-32-22-9-7-8-20-24(22)19(26)13-16(2)27-20;2-1-3/h7-11,13-14,17H,5-6,12,15H2,1-4H3,(H2,26,27)(H,28,29);.
What are the key properties of N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide?
N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide has a molecular weight of 481.55 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide is sourced from PubChem (CID 123835407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).