methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid)

C23H26F6N4O6 — CID 21217935

IUPACmethyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;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(CCCc2ccc(N)cc2)CC(=O)OC)c1
InChIInChI=1S/C19H24N4O2.2C2HF3O2/c1-25-18(24)13-23(17-6-2-5-15(12-17)19(21)22)11-3-4-14-7-9-16(20)10-8-14;2*3-2(4,5)1(6)7/h2,5-10,12H,3-4,11,13,20H2,1H3,(H3,21,22);2*(H,6,7)
InChIKeyOHCLOPCQAJWVDM-UHFFFAOYSA-N
MW568.47 g/mol
LogP3.43
Rot. Bonds8

About methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid)

methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 21217935) has the molecular formula C23H26F6N4O6 and a molecular weight of 568.47 g/mol. Its IUPAC name is methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid)
PubChem CID21217935
Molecular FormulaC23H26F6N4O6
Molecular Weight568.47 g/mol
Exact Mass568.18
IUPAC Namemethyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;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(CCCc2ccc(N)cc2)CC(=O)OC)c1
InChIInChI=1S/C19H24N4O2.2C2HF3O2/c1-25-18(24)13-23(17-6-2-5-15(12-17)19(21)22)11-3-4-14-7-9-16(20)10-8-14;2*3-2(4,5)1(6)7/h2,5-10,12H,3-4,11,13,20H2,1H3,(H3,21,22);2*(H,6,7)
InChIKeyOHCLOPCQAJWVDM-UHFFFAOYSA-N
XLogP3.43
TPSA180.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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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Related Compounds

CID 18405117
CID 18405117
CID 18405129
CID 18405129
CID 21217906
CID 21217906
CID 21217914
CID 21217914
CID 21217942
CID 21217942
CID 21217944
CID 21217944
CID 21217946
CID 21217946
CID 21217967
CID 21217967
CID 21217995
CID 21217995
CID 21218001
CID 21218001
CID 25165197
CID 25165197
CID 56976785
CID 56976785

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid) (CID 21217935) is methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;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(CCCc2ccc(N)cc2)CC(=O)OC)c1.
What is the InChIKey of methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OHCLOPCQAJWVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.2C2HF3O2/c1-25-18(24)13-23(17-6-2-5-15(12-17)19(21)22)11-3-4-14-7-9-16(20)10-8-14;2*3-2(4,5)1(6)7/h2,5-10,12H,3-4,11,13,20H2,1H3,(H3,21,22);2*(H,6,7).
What are the key properties of methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid)?
methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.47 g/mol, XLogP of 3.43, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 21217935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).