N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide

C36H31N3O4 — CID 23283646

IUPACN-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide
SMILESCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)ccc1OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C36H31N3O4/c1-41-34-22-29(17-20-33(34)42-25-28-11-8-14-32(21-28)43-31-12-6-3-7-13-31)35(39-30-18-15-26(23-37)16-19-30)36(40)38-24-27-9-4-2-5-10-27/h2-22,35,39H,24-25H2,1H3,(H,38,40)
InChIKeySIHOTDRPFWDLED-UHFFFAOYSA-N
MW569.66 g/mol
LogP7.41
Rot. Bonds12

About N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide

N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide (PubChem CID 23283646) has the molecular formula C36H31N3O4 and a molecular weight of 569.66 g/mol. Its IUPAC name is N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide
PubChem CID23283646
Molecular FormulaC36H31N3O4
Molecular Weight569.66 g/mol
Exact Mass569.23
IUPAC NameN-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide
SMILESCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)ccc1OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C36H31N3O4/c1-41-34-22-29(17-20-33(34)42-25-28-11-8-14-32(21-28)43-31-12-6-3-7-13-31)35(39-30-18-15-26(23-37)16-19-30)36(40)38-24-27-9-4-2-5-10-27/h2-22,35,39H,24-25H2,1H3,(H,38,40)
InChIKeySIHOTDRPFWDLED-UHFFFAOYSA-N
XLogP7.41
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-(4-cyanoanilino)-2-(3-methoxy-4-prop-2-enoxyphenyl)acetamide
CID 23283338
N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 23283528
(2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 70004084
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
2-(4-cyanoanilino)-N-cyclopentyl-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70004150
3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid
CID 23283388
2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 23283365
4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid
CID 23283390
N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 23283259
3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid
CID 70004176
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide?
The IUPAC name of N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide (CID 23283646) is N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide?
The canonical SMILES for N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide is COc1cc(C(Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)ccc1OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide?
The InChIKey is SIHOTDRPFWDLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O4/c1-41-34-22-29(17-20-33(34)42-25-28-11-8-14-32(21-28)43-31-12-6-3-7-13-31)35(39-30-18-15-26(23-37)16-19-30)36(40)38-24-27-9-4-2-5-10-27/h2-22,35,39H,24-25H2,1H3,(H,38,40).
What are the key properties of N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide?
N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide has a molecular weight of 569.66 g/mol, XLogP of 7.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide is sourced from PubChem (CID 23283646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).