2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C27H28F6N4O6 — CID 159663730

IUPAC2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.[H]/N=C(\N)c1cccc(OCCOC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C23H28N4O4.C4F6O2/c1-16(24)27-11-9-20(10-12-27)31-19-7-5-17(6-8-19)23(28)30-14-13-29-21-4-2-3-18(15-21)22(25)26;5-3(6,7)1(11)2(12)4(8,9)10/h2-8,15,20,24H,9-14H2,1H3,(H3,25,26);/b24-16+;
InChIKeyMTDHFDQSNQGJCQ-RSOFWHLMSA-N
MW618.53 g/mol
LogP4.30
Rot. Bonds9

About 2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159663730) has the molecular formula C27H28F6N4O6 and a molecular weight of 618.53 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159663730
Molecular FormulaC27H28F6N4O6
Molecular Weight618.53 g/mol
Exact Mass618.19
IUPAC Name2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.[H]/N=C(\N)c1cccc(OCCOC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C23H28N4O4.C4F6O2/c1-16(24)27-11-9-20(10-12-27)31-19-7-5-17(6-8-19)23(28)30-14-13-29-21-4-2-3-18(15-21)22(25)26;5-3(6,7)1(11)2(12)4(8,9)10/h2-8,15,20,24H,9-14H2,1H3,(H3,25,26);/b24-16+;
InChIKeyMTDHFDQSNQGJCQ-RSOFWHLMSA-N
XLogP4.30
TPSA155.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.53
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione 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

2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11648982
2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158436066
2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11649002
methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate
CID 15486827
3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87591095
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388147
N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide
CID 22083118
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 89394514
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159663730) is 2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.[H]/N=C(\N)c1cccc(OCCOC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is MTDHFDQSNQGJCQ-RSOFWHLMSA-N. The full InChI is InChI=1S/C23H28N4O4.C4F6O2/c1-16(24)27-11-9-20(10-12-27)31-19-7-5-17(6-8-19)23(28)30-14-13-29-21-4-2-3-18(15-21)22(25)26;5-3(6,7)1(11)2(12)4(8,9)10/h2-8,15,20,24H,9-14H2,1H3,(H3,25,26);/b24-16+;.
What are the key properties of 2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 618.53 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159663730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).