2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide

C28H27N5O3 — CID 23283365

IUPAC2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
SMILESCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)NCCc2cnc[nH]2)ccc1OCc1ccccc1
InChIInChI=1S/C28H27N5O3/c1-35-26-15-22(9-12-25(26)36-18-21-5-3-2-4-6-21)27(33-23-10-7-20(16-29)8-11-23)28(34)31-14-13-24-17-30-19-32-24/h2-12,15,17,19,27,33H,13-14,18H2,1H3,(H,30,32)(H,31,34)
InChIKeyYIVHVYSYZRYACR-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.38
Rot. Bonds11

About 2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide

2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide (PubChem CID 23283365) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
PubChem CID23283365
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
SMILESCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)NCCc2cnc[nH]2)ccc1OCc1ccccc1
InChIInChI=1S/C28H27N5O3/c1-35-26-15-22(9-12-25(26)36-18-21-5-3-2-4-6-21)27(33-23-10-7-20(16-29)8-11-23)28(34)31-14-13-24-17-30-19-32-24/h2-12,15,17,19,27,33H,13-14,18H2,1H3,(H,30,32)(H,31,34)
InChIKeyYIVHVYSYZRYACR-UHFFFAOYSA-N
XLogP4.38
TPSA112.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyanoanilino)-N-cyclopentyl-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70004150
N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide
CID 23283646
3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid
CID 23283388
(2S)-N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 70004084
N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 23283528
N-benzyl-2-(4-cyanoanilino)-2-(3-methoxy-4-prop-2-enoxyphenyl)acetamide
CID 23283338
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 173241448
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70281097

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide?
The IUPAC name of 2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide (CID 23283365) is 2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for 2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide is COc1cc(C(Nc2ccc(C#N)cc2)C(=O)NCCc2cnc[nH]2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide?
The InChIKey is YIVHVYSYZRYACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-35-26-15-22(9-12-25(26)36-18-21-5-3-2-4-6-21)27(33-23-10-7-20(16-29)8-11-23)28(34)31-14-13-24-17-30-19-32-24/h2-12,15,17,19,27,33H,13-14,18H2,1H3,(H,30,32)(H,31,34).
What are the key properties of 2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide?
2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide has a molecular weight of 481.56 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 23283365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).