N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide

C35H33N3O6 — CID 163249168

IUPACN-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCNCCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C35H33N3O6/c1-42-31-20-27(28(21-32(31)43-2)38-35(41)33-22-29(39)26-10-6-7-11-30(26)44-33)34(40)37-25-14-12-24(13-15-25)17-19-36-18-16-23-8-4-3-5-9-23/h3-15,20-22,36H,16-19H2,1-2H3,(H,37,40)(H,38,41)
InChIKeyPIDOSYBVBDMVCK-UHFFFAOYSA-N
MW591.66 g/mol
LogP5.69
Rot. Bonds12

About N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide

N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide (PubChem CID 163249168) has the molecular formula C35H33N3O6 and a molecular weight of 591.66 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
PubChem CID163249168
Molecular FormulaC35H33N3O6
Molecular Weight591.66 g/mol
Exact Mass591.24
IUPAC NameN-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCNCCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C35H33N3O6/c1-42-31-20-27(28(21-32(31)43-2)38-35(41)33-22-29(39)26-10-6-7-11-30(26)44-33)34(40)37-25-14-12-24(13-15-25)17-19-36-18-16-23-8-4-3-5-9-23/h3-15,20-22,36H,16-19H2,1-2H3,(H,37,40)(H,38,41)
InChIKeyPIDOSYBVBDMVCK-UHFFFAOYSA-N
XLogP5.69
TPSA118.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-ethoxy-2-[(4-ethylphenyl)carbamoyl]-5-methoxyphenyl]-4-oxochromene-2-carboxamide
CID 174055483
N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindol-6-yl)methylamino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 163249013
N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 169005698
N-[4,5-dimethoxy-2-[[4-[4-(1-methylindazol-5-yl)butyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 165086107
N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728864
N-[4,5-dimethoxy-2-[[4-[2-[methyl-[[2-methyl-5-(4-methylimidazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 164728924
N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 163249163
N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 169005703
N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728898
N-[2-[[4-[2-[cyclohexyl-[(4-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728870
N-[2-[[4-[2-[ethyl-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728912
N-[2-[[4-[2-[(5-chloro-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 163249087

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide (CID 163249168) is N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide is COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCNCCc3ccccc3)cc2)cc1OC.
What is the InChIKey of N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?
The InChIKey is PIDOSYBVBDMVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O6/c1-42-31-20-27(28(21-32(31)43-2)38-35(41)33-22-29(39)26-10-6-7-11-30(26)44-33)34(40)37-25-14-12-24(13-15-25)17-19-36-18-16-23-8-4-3-5-9-23/h3-15,20-22,36H,16-19H2,1-2H3,(H,37,40)(H,38,41).
What are the key properties of N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide?
N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 5.69, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 163249168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).