N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide

C25H25F3N4O3 — CID 22351250

IUPACN-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1ccc(NC(CNC(=O)C(F)(F)F)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C25H25F3N4O3/c1-34-22-13-18(9-12-21(22)35-15-16-5-3-2-4-6-16)20(14-31-24(33)25(26,27)28)32-19-10-7-17(8-11-19)23(29)30/h2-13,20,32H,14-15H2,1H3,(H3,29,30)(H,31,33)
InChIKeyHCAKBBBRNPAHJD-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.39
Rot. Bonds10

About N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide

N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 22351250) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID22351250
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC NameN-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1ccc(NC(CNC(=O)C(F)(F)F)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C25H25F3N4O3/c1-34-22-13-18(9-12-21(22)35-15-16-5-3-2-4-6-16)20(14-31-24(33)25(26,27)28)32-19-10-7-17(8-11-19)23(29)30/h2-13,20,32H,14-15H2,1H3,(H3,29,30)(H,31,33)
InChIKeyHCAKBBBRNPAHJD-UHFFFAOYSA-N
XLogP4.39
TPSA109.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-[(R)-2-(4-Benzyloxy-3-Methoxy-Phenyl)-2-(4-Carbamimidoyl-Phenylamino)-Acetylamino]-Phenyl-Acetic Acid
CID 5287506
N-benzyl-2-[4-(benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetamide
CID 9848592
N-benzyl-2-[4-(benzyloxy)-3-ethoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetamide
CID 9870910
N-benzyl-2-[(4-carbamimidoylphenyl)amino]-2-(3,4-diethoxyphenyl)acetamide
CID 23283289
N-benzyl-2-[(4-carbamimidoylphenyl)amino]-2-(3,4-dimethoxyphenyl)acetamide
CID 23283331
4-({[4-(Benzyloxy)-3-methoxyphenyl]methyl}amino)benzene-1-carboximidamide
CID 23646462
4-{[(3,4-Diethoxyphenyl)methyl]amino}benzene-1-carboximidamide
CID 23646461
(2R)-2-({4-[Amino(imino)methyl]phenyl}amino)-N-benzyl-2-(3,4-dimethoxyphenyl)acetamide
CID 4369486
4-(4-acetyl-1-piperazinyl)-N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}aniline
CID 1017173
1-Acetyl-4-[4-({[3-methoxy-4-(phenylmethoxy)phenyl]methyl}amino)phenyl]piperaz ine
CID 3155269
2-[3-(4-Carbamimidoyl-phenyl)-ureido]-N-[(S)-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethyl]-acetamide
CID 44282601
2-[3-(4-Carbamimidoyl-phenyl)-ureido]-N-{1-[4-(3-methoxy-benzyloxy)-phenyl]-ethyl}-acetamide
CID 44348006

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide (CID 22351250) is N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide is [H]/N=C(\N)c1ccc(NC(CNC(=O)C(F)(F)F)c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is HCAKBBBRNPAHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-34-22-13-18(9-12-21(22)35-15-16-5-3-2-4-6-16)20(14-31-24(33)25(26,27)28)32-19-10-7-17(8-11-19)23(29)30/h2-13,20,32H,14-15H2,1H3,(H3,29,30)(H,31,33).
What are the key properties of N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 486.49 g/mol, XLogP of 4.39, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 22351250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).