2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)

C23H27F6N5O5 — CID 21217942

IUPAC2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCCCc2ccc(N)cc2)CC(N)=O)c1
InChIInChI=1S/C19H25N5O.2C2HF3O2/c20-16-9-7-14(8-10-16)4-1-2-11-24(13-18(21)25)17-6-3-5-15(12-17)19(22)23;2*3-2(4,5)1(6)7/h3,5-10,12H,1-2,4,11,13,20H2,(H2,21,25)(H3,22,23);2*(H,6,7)
InChIKeyBQBZZBUVROBTRQ-UHFFFAOYSA-N
MW567.49 g/mol
LogP3.13
Rot. Bonds9

About 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)

2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 21217942) has the molecular formula C23H27F6N5O5 and a molecular weight of 567.49 g/mol. Its IUPAC name is 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID21217942
Molecular FormulaC23H27F6N5O5
Molecular Weight567.49 g/mol
Exact Mass567.19
IUPAC Name2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCCCc2ccc(N)cc2)CC(N)=O)c1
InChIInChI=1S/C19H25N5O.2C2HF3O2/c20-16-9-7-14(8-10-16)4-1-2-11-24(13-18(21)25)17-6-3-5-15(12-17)19(22)23;2*3-2(4,5)1(6)7/h3,5-10,12H,1-2,4,11,13,20H2,(H2,21,25)(H3,22,23);2*(H,6,7)
InChIKeyBQBZZBUVROBTRQ-UHFFFAOYSA-N
XLogP3.13
TPSA196.82 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.49
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 21217942) is 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCCCc2ccc(N)cc2)CC(N)=O)c1.
What is the InChIKey of 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BQBZZBUVROBTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.2C2HF3O2/c20-16-9-7-14(8-10-16)4-1-2-11-24(13-18(21)25)17-6-3-5-15(12-17)19(22)23;2*3-2(4,5)1(6)7/h3,5-10,12H,1-2,4,11,13,20H2,(H2,21,25)(H3,22,23);2*(H,6,7).
What are the key properties of 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)?
2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.49 g/mol, XLogP of 3.13, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[4-(4-aminophenyl)butyl]-3-carbamimidoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 21217942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).