N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide

C38H40N4O4 — CID 91362531

IUPACN-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
SMILESCCCCOc1ccc(CN(C)CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC
InChIInChI=1S/C38H40N4O4/c1-4-5-22-46-35-19-16-28(23-36(35)45-3)26-42(2)21-20-27-14-17-31(18-15-27)40-38(44)32-11-7-9-13-34(32)41-37(43)30-24-29-10-6-8-12-33(29)39-25-30/h6-19,23-25H,4-5,20-22,26H2,1-3H3,(H,40,44)(H,41,43)
InChIKeyLTDRWLOWUXCZDW-UHFFFAOYSA-N
MW616.76 g/mol
LogP7.60
Rot. Bonds14

About N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide

N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (PubChem CID 91362531) has the molecular formula C38H40N4O4 and a molecular weight of 616.76 g/mol. Its IUPAC name is N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
PubChem CID91362531
Molecular FormulaC38H40N4O4
Molecular Weight616.76 g/mol
Exact Mass616.30
IUPAC NameN-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
SMILESCCCCOc1ccc(CN(C)CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC
InChIInChI=1S/C38H40N4O4/c1-4-5-22-46-35-19-16-28(23-36(35)45-3)26-42(2)21-20-27-14-17-31(18-15-27)40-38(44)32-11-7-9-13-34(32)41-37(43)30-24-29-10-6-8-12-33(29)39-25-30/h6-19,23-25H,4-5,20-22,26H2,1-3H3,(H,40,44)(H,41,43)
InChIKeyLTDRWLOWUXCZDW-UHFFFAOYSA-N
XLogP7.60
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 57.60
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

N-[2-[[4-[2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 91174265
N-[2-[[4-[2-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 54107907
N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 91068065
N-[2-[[4-[2-[ethyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 169005751
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide;methanesulfonic acid;hydrate
CID 167995906
N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 121256122
2-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-N-phenylbenzamide
CID 2657576
N-[4,5-dimethoxy-2-(methylcarbamoyl)phenyl]quinoline-3-carboxamide
CID 142827920
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10392830
N-(4-hydroxyphenyl)quinoline-3-carboxamide
CID 110489513
4-butoxy-3-methoxy-N-(2-propoxyphenyl)benzamide
CID 26897955
4-[2-[(3-butoxy-4-methoxyphenyl)methyl-methylamino]ethyl]aniline
CID 20646928

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (CID 91362531) is N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is CCCCOc1ccc(CN(C)CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC.
What is the InChIKey of N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The InChIKey is LTDRWLOWUXCZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O4/c1-4-5-22-46-35-19-16-28(23-36(35)45-3)26-42(2)21-20-27-14-17-31(18-15-27)40-38(44)32-11-7-9-13-34(32)41-37(43)30-24-29-10-6-8-12-33(29)39-25-30/h6-19,23-25H,4-5,20-22,26H2,1-3H3,(H,40,44)(H,41,43).
What are the key properties of N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide has a molecular weight of 616.76 g/mol, XLogP of 7.60, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 91362531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).