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

C27H33N3O6 — CID 123502778

IUPACN-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide
SMILESCCCCOc1ccc(C(=O)NC(CC)COc2cccc3nc(C)cc(N)c23)cc1OC.O=C=O
InChIInChI=1S/C26H33N3O4.CO2/c1-5-7-13-32-22-12-11-18(15-24(22)31-4)26(30)29-19(6-2)16-33-23-10-8-9-21-25(23)20(27)14-17(3)28-21;2-1-3/h8-12,14-15,19H,5-7,13,16H2,1-4H3,(H2,27,28)(H,29,30);
InChIKeyKWOGPZNOTVKBTB-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.32
Rot. Bonds11

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

N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide (PubChem CID 123502778) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide.

Molecular Properties

Compound NameN-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide
PubChem CID123502778
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC NameN-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide
SMILESCCCCOc1ccc(C(=O)NC(CC)COc2cccc3nc(C)cc(N)c23)cc1OC.O=C=O
InChIInChI=1S/C26H33N3O4.CO2/c1-5-7-13-32-22-12-11-18(15-24(22)31-4)26(30)29-19(6-2)16-33-23-10-8-9-21-25(23)20(27)14-17(3)28-21;2-1-3/h8-12,14-15,19H,5-7,13,16H2,1-4H3,(H2,27,28)(H,29,30);
InChIKeyKWOGPZNOTVKBTB-UHFFFAOYSA-N
XLogP4.32
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.32
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-butyl-3-methoxybenzamide;carbon dioxide
CID 123812005
N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide
CID 123835407
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-[(2S)-1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxybenzamide
CID 58460428
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)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2-hydroxybenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methoxy-4-propoxybenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-3-methylbenzamide;pentakis(carbon dioxide)
CID 158377363
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)oxy-2-methylpropan-2-yl]-3-(3-hydroxypropoxy)-4-methoxybenzamide;carbon dioxide
CID 159342253
N-[(2S)-1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 58460483
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-methoxy-4-methylbenzamide;carbon dioxide
CID 123992201

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide?
The IUPAC name of N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide (CID 123502778) is N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide.
What is the SMILES notation for N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide?
The canonical SMILES for N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide is CCCCOc1ccc(C(=O)NC(CC)COc2cccc3nc(C)cc(N)c23)cc1OC.O=C=O.
What is the InChIKey of N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide?
The InChIKey is KWOGPZNOTVKBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4.CO2/c1-5-7-13-32-22-12-11-18(15-24(22)31-4)26(30)29-19(6-2)16-33-23-10-8-9-21-25(23)20(27)14-17(3)28-21;2-1-3/h8-12,14-15,19H,5-7,13,16H2,1-4H3,(H2,27,28)(H,29,30);.
What are the key properties of N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide?
N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide has a molecular weight of 495.58 g/mol, XLogP of 4.32, 11 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)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;carbon dioxide is sourced from PubChem (CID 123502778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).