N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid

C32H31F3N4O5 — CID 23283564

IUPACN-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C30H30N4O3.C2HF3O2/c1-36-27-18-24(14-17-26(27)37-20-22-10-6-3-7-11-22)28(30(35)33-19-21-8-4-2-5-9-21)34-25-15-12-23(13-16-25)29(31)32;3-2(4,5)1(6)7/h2-18,28,34H,19-20H2,1H3,(H3,31,32)(H,33,35);(H,6,7)
InChIKeySXOWJIILZGLEED-UHFFFAOYSA-N
MW608.62 g/mol
LogP5.66
Rot. Bonds11

About N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid

N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 23283564) has the molecular formula C32H31F3N4O5 and a molecular weight of 608.62 g/mol. Its IUPAC name is N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID23283564
Molecular FormulaC32H31F3N4O5
Molecular Weight608.62 g/mol
Exact Mass608.22
IUPAC NameN-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C30H30N4O3.C2HF3O2/c1-36-27-18-24(14-17-26(27)37-20-22-10-6-3-7-11-22)28(30(35)33-19-21-8-4-2-5-9-21)34-25-15-12-23(13-16-25)29(31)32;3-2(4,5)1(6)7/h2-18,28,34H,19-20H2,1H3,(H3,31,32)(H,33,35);(H,6,7)
InChIKeySXOWJIILZGLEED-UHFFFAOYSA-N
XLogP5.66
TPSA146.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 55.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid (CID 23283564) is N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SXOWJIILZGLEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3.C2HF3O2/c1-36-27-18-24(14-17-26(27)37-20-22-10-6-3-7-11-22)28(30(35)33-19-21-8-4-2-5-9-21)34-25-15-12-23(13-16-25)29(31)32;3-2(4,5)1(6)7/h2-18,28,34H,19-20H2,1H3,(H3,31,32)(H,33,35);(H,6,7).
What are the key properties of N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 608.62 g/mol, XLogP of 5.66, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23283564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).