N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide

C32H38N4O2S — CID 146321535

IUPACN-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide
SMILESCCCCOc1cccc(CN(CC)CCCNC(=O)c2ccc(NSc3cccc4cccnc34)cc2)c1
InChIInChI=1S/C32H38N4O2S/c1-3-5-22-38-29-13-6-10-25(23-29)24-36(4-2)21-9-20-34-32(37)27-15-17-28(18-16-27)35-39-30-14-7-11-26-12-8-19-33-31(26)30/h6-8,10-19,23,35H,3-5,9,20-22,24H2,1-2H3,(H,34,37)
InChIKeyXMYIISYPXQPUBU-UHFFFAOYSA-N
MW542.75 g/mol
LogP7.17
Rot. Bonds15

About N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide

N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide (PubChem CID 146321535) has the molecular formula C32H38N4O2S and a molecular weight of 542.75 g/mol. Its IUPAC name is N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide.

Molecular Properties

Compound NameN-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide
PubChem CID146321535
Molecular FormulaC32H38N4O2S
Molecular Weight542.75 g/mol
Exact Mass542.27
IUPAC NameN-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide
SMILESCCCCOc1cccc(CN(CC)CCCNC(=O)c2ccc(NSc3cccc4cccnc34)cc2)c1
InChIInChI=1S/C32H38N4O2S/c1-3-5-22-38-29-13-6-10-25(23-29)24-36(4-2)21-9-20-34-32(37)27-15-17-28(18-16-27)35-39-30-14-7-11-26-12-8-19-33-31(26)30/h6-8,10-19,23,35H,3-5,9,20-22,24H2,1-2H3,(H,34,37)
InChIKeyXMYIISYPXQPUBU-UHFFFAOYSA-N
XLogP7.17
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylamino)propyl]-8-sulfanylquinoline-7-carboxamide
CID 159612824
N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide
CID 70514062
3-(4-butoxyphenyl)-N-[3-(diethylamino)propyl]benzamide
CID 73295422
4-butoxy-N-[3-(diethylamino)propyl]-2-hydroxybenzamide
CID 559588
3-ethoxy-N-(3-quinolin-8-yloxypropyl)benzamide
CID 56534641
4-butoxy-N-[2-oxo-2-(2-quinolin-8-ylethylamino)ethyl]benzamide
CID 78836623
4-(propan-2-ylcarbamoylamino)-N-(3-quinolin-8-yloxypropyl)benzamide
CID 56535262
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-butylbenzamide
CID 54832168
N-[3-(diethylamino)propyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796560
N-[3-(dibutylamino)propyl]-4-[4-[3-(dibutylamino)propylcarbamoyl]phenyl]benzamide
CID 139954581
N-butyl-4-propoxybenzamide
CID 17142951

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide?
The IUPAC name of N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide (CID 146321535) is N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide.
What is the SMILES notation for N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide?
The canonical SMILES for N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide is CCCCOc1cccc(CN(CC)CCCNC(=O)c2ccc(NSc3cccc4cccnc34)cc2)c1.
What is the InChIKey of N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide?
The InChIKey is XMYIISYPXQPUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2S/c1-3-5-22-38-29-13-6-10-25(23-29)24-36(4-2)21-9-20-34-32(37)27-15-17-28(18-16-27)35-39-30-14-7-11-26-12-8-19-33-31(26)30/h6-8,10-19,23,35H,3-5,9,20-22,24H2,1-2H3,(H,34,37).
What are the key properties of N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide?
N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide has a molecular weight of 542.75 g/mol, XLogP of 7.17, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-butoxyphenyl)methyl-ethylamino]propyl]-4-(quinolin-8-ylsulfanylamino)benzamide is sourced from PubChem (CID 146321535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).