(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide

C31H29N3O4 — CID 70003619

IUPAC(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
SMILESCOc1cc(OCc2ccccc2)c([C@H](Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C31H29N3O4/c1-36-28-17-26(27(18-29(28)37-2)38-21-24-11-7-4-8-12-24)30(34-25-15-13-22(19-32)14-16-25)31(35)33-20-23-9-5-3-6-10-23/h3-18,30,34H,20-21H2,1-2H3,(H,33,35)/t30-/m0/s1
InChIKeyRJLFHGHHTUVYID-PMERELPUSA-N
MW507.59 g/mol
LogP5.62
Rot. Bonds11

About (2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide

(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide (PubChem CID 70003619) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
PubChem CID70003619
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
SMILESCOc1cc(OCc2ccccc2)c([C@H](Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C31H29N3O4/c1-36-28-17-26(27(18-29(28)37-2)38-21-24-11-7-4-8-12-24)30(34-25-15-13-22(19-32)14-16-25)31(35)33-20-23-9-5-3-6-10-23/h3-18,30,34H,20-21H2,1-2H3,(H,33,35)/t30-/m0/s1
InChIKeyRJLFHGHHTUVYID-PMERELPUSA-N
XLogP5.62
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid
CID 23283390
3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid
CID 70004176
N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide
CID 23283646
N-benzyl-2-(4-cyanoanilino)-2-(3-methoxy-4-prop-2-enoxyphenyl)acetamide
CID 23283338
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane
CID 22038882
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
[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
CID 74032492
acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
CID 70282411
2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate
CID 23283305
2-(4-cyanoanilino)-N-cyclopentyl-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70004150

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide?
The IUPAC name of (2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide (CID 70003619) is (2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for (2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide?
The canonical SMILES for (2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide is COc1cc(OCc2ccccc2)c([C@H](Nc2ccc(C#N)cc2)C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of (2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide?
The InChIKey is RJLFHGHHTUVYID-PMERELPUSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-36-28-17-26(27(18-29(28)37-2)38-21-24-11-7-4-8-12-24)30(34-25-15-13-22(19-32)14-16-25)31(35)33-20-23-9-5-3-6-10-23/h3-18,30,34H,20-21H2,1-2H3,(H,33,35)/t30-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide?
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide has a molecular weight of 507.59 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 70003619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).