2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C29H32F6N4O6 — CID 157429100

IUPAC2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;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)c1ccc(OCC(C)C)c(OCCOC(=O)c2ccc(/C(=N/[H])N3CCCC3)cc2)c1
InChIInChI=1S/C25H32N4O4.C4F6O2/c1-17(2)16-33-21-10-9-20(23(26)27)15-22(21)31-13-14-32-25(30)19-7-5-18(6-8-19)24(28)29-11-3-4-12-29;5-3(6,7)1(11)2(12)4(8,9)10/h5-10,15,17,28H,3-4,11-14,16H2,1-2H3,(H3,26,27);/b28-24-;
InChIKeyBQHWDEHVSSWZEL-QQBZCDAESA-N
MW646.59 g/mol
LogP4.91
Rot. Bonds11

About 2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157429100) has the molecular formula C29H32F6N4O6 and a molecular weight of 646.59 g/mol. Its IUPAC name is 2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157429100
Molecular FormulaC29H32F6N4O6
Molecular Weight646.59 g/mol
Exact Mass646.22
IUPAC Name2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;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)c1ccc(OCC(C)C)c(OCCOC(=O)c2ccc(/C(=N/[H])N3CCCC3)cc2)c1
InChIInChI=1S/C25H32N4O4.C4F6O2/c1-17(2)16-33-21-10-9-20(23(26)27)15-22(21)31-13-14-32-25(30)19-7-5-18(6-8-19)24(28)29-11-3-4-12-29;5-3(6,7)1(11)2(12)4(8,9)10/h5-10,15,17,28H,3-4,11-14,16H2,1-2H3,(H3,26,27);/b28-24-;
InChIKeyBQHWDEHVSSWZEL-QQBZCDAESA-N
XLogP4.91
TPSA155.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.59
LogP ≤ 54.91
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'}

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Related Compounds

[4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157169783
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730
3-fluoro-4-(2-methylpropoxy)benzenecarboximidamide;hydrochloride
CID 82253205
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-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11648982
[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388083
2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11649002
(3,4-dimethoxyphenyl)-piperidin-1-ylmethanimine
CID 63179479
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
3-(2,2-difluoroethoxy)-4-methylbenzenecarboximidamide
CID 107657141
4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 115468146
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157429100) is 2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;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)c1ccc(OCC(C)C)c(OCCOC(=O)c2ccc(/C(=N/[H])N3CCCC3)cc2)c1.
What is the InChIKey of 2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is BQHWDEHVSSWZEL-QQBZCDAESA-N. The full InChI is InChI=1S/C25H32N4O4.C4F6O2/c1-17(2)16-33-21-10-9-20(23(26)27)15-22(21)31-13-14-32-25(30)19-7-5-18(6-8-19)24(28)29-11-3-4-12-29;5-3(6,7)1(11)2(12)4(8,9)10/h5-10,15,17,28H,3-4,11-14,16H2,1-2H3,(H3,26,27);/b28-24-;.
What are the key properties of 2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 646.59 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157429100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).