N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

C23H27F2N5O3 — CID 74932330

IUPACN-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(N=C(NC#N)Nc2cccc(F)c2F)C(C)(C)C)cc1OC
InChIInChI=1S/C23H27F2N5O3/c1-23(2,3)21(29-19(31)12-14-9-10-17(32-4)18(11-14)33-5)30-22(27-13-26)28-16-8-6-7-15(24)20(16)25/h6-11,21H,12H2,1-5H3,(H,29,31)(H2,27,28,30)
InChIKeyZUZVHVFHAIYDLQ-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.55
Rot. Bonds7

About N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 74932330) has the molecular formula C23H27F2N5O3 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID74932330
Molecular FormulaC23H27F2N5O3
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC NameN-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(N=C(NC#N)Nc2cccc(F)c2F)C(C)(C)C)cc1OC
InChIInChI=1S/C23H27F2N5O3/c1-23(2,3)21(29-19(31)12-14-9-10-17(32-4)18(11-14)33-5)30-22(27-13-26)28-16-8-6-7-15(24)20(16)25/h6-11,21H,12H2,1-5H3,(H,29,31)(H2,27,28,30)
InChIKeyZUZVHVFHAIYDLQ-UHFFFAOYSA-N
XLogP3.55
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[(cyanoamino)-(2,4-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 74932328
N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11224387
N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 72773165
N-(2,3-difluorophenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60596443
1-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)urea
CID 142737415
2-(3,4-dimethoxyphenyl)-N-[2-(2-fluorophenyl)-2-methoxypropyl]acetamide
CID 90599157
2-(3,4-dimethoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26883011
N-(2-fluorophenyl)-2-(3-methoxy-4-methylphenyl)acetamide
CID 41484310
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380668
2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 2831480
2-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)acetamide
CID 2674953
2-(3,4-dimethoxyphenyl)-N-(2-methylphenyl)acetamide
CID 835508

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 74932330) is N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NC(N=C(NC#N)Nc2cccc(F)c2F)C(C)(C)C)cc1OC.
What is the InChIKey of N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is ZUZVHVFHAIYDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O3/c1-23(2,3)21(29-19(31)12-14-9-10-17(32-4)18(11-14)33-5)30-22(27-13-26)28-16-8-6-7-15(24)20(16)25/h6-11,21H,12H2,1-5H3,(H,29,31)(H2,27,28,30).
What are the key properties of N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 459.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 74932330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).