2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

C21H21N5O2 — CID 47079560

IUPAC2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1cccc(C(NC(=O)CNc2ccc(C#N)cc2)c2nccn2C)c1
InChIInChI=1S/C21H21N5O2/c1-26-11-10-23-21(26)20(16-4-3-5-18(12-16)28-2)25-19(27)14-24-17-8-6-15(13-22)7-9-17/h3-12,20,24H,14H2,1-2H3,(H,25,27)
InChIKeyOQLKNPHDPZTNAE-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.62
Rot. Bonds7

About 2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 47079560) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID47079560
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1cccc(C(NC(=O)CNc2ccc(C#N)cc2)c2nccn2C)c1
InChIInChI=1S/C21H21N5O2/c1-26-11-10-23-21(26)20(16-4-3-5-18(12-16)28-2)25-19(27)14-24-17-8-6-15(13-22)7-9-17/h3-12,20,24H,14H2,1-2H3,(H,25,27)
InChIKeyOQLKNPHDPZTNAE-UHFFFAOYSA-N
XLogP2.62
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyano-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014722
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-cyanoanilino)acetamide
CID 52524810
2-(4-cyanoanilino)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 134036404
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 25350189
3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269269
N-[3-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55533026
2-(2-chloro-6-fluorophenyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40797865
2-(2-chlorophenoxy)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40795395
3-indol-1-yl-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51334347
4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 31505126
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 31505687

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (CID 47079560) is 2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is COc1cccc(C(NC(=O)CNc2ccc(C#N)cc2)c2nccn2C)c1.
What is the InChIKey of 2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The InChIKey is OQLKNPHDPZTNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-26-11-10-23-21(26)20(16-4-3-5-18(12-16)28-2)25-19(27)14-24-17-8-6-15(13-22)7-9-17/h3-12,20,24H,14H2,1-2H3,(H,25,27).
What are the key properties of 2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 375.43 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 47079560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).