[4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C30H31F6N5O7 — CID 157169783

IUPAC[4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;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(OC(=O)N2CCCC2)c(OCCOC(=O)c2ccc(/C(=N/[H])N3CCCC3)cc2)c1
InChIInChI=1S/C26H31N5O5.C4F6O2/c27-23(28)20-9-10-21(36-26(33)31-13-3-4-14-31)22(17-20)34-15-16-35-25(32)19-7-5-18(6-8-19)24(29)30-11-1-2-12-30;5-3(6,7)1(11)2(12)4(8,9)10/h5-10,17,29H,1-4,11-16H2,(H3,27,28);/b29-24-;
InChIKeyANIFNVAONNGKJY-PSVMXRHTSA-N
MW687.59 g/mol
LogP4.47
Rot. Bonds9

About [4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

[4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157169783) has the molecular formula C30H31F6N5O7 and a molecular weight of 687.59 g/mol. Its IUPAC name is [4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name[4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157169783
Molecular FormulaC30H31F6N5O7
Molecular Weight687.59 g/mol
Exact Mass687.21
IUPAC Name[4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;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(OC(=O)N2CCCC2)c(OCCOC(=O)c2ccc(/C(=N/[H])N3CCCC3)cc2)c1
InChIInChI=1S/C26H31N5O5.C4F6O2/c27-23(28)20-9-10-21(36-26(33)31-13-3-4-14-31)22(17-20)34-15-16-35-25(32)19-7-5-18(6-8-19)24(29)30-11-1-2-12-30;5-3(6,7)1(11)2(12)4(8,9)10/h5-10,17,29H,1-4,11-16H2,(H3,27,28);/b29-24-;
InChIKeyANIFNVAONNGKJY-PSVMXRHTSA-N
XLogP4.47
TPSA176.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.59
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730
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
2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11648982
(3,4-dimethoxyphenyl)-piperidin-1-ylmethanimine
CID 63179479
[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388083
4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 115468146
4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468119
(4-butoxycarbonylphenyl) piperidine-1-carboxylate
CID 13371959
3-bromo-4-(3,3,3-trifluoropropoxy)benzenecarboximidamide
CID 82955098
[4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate
CID 89394506

Frequently Asked Questions

What is the IUPAC name of [4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of [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) is [4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for [4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for [4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;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(OC(=O)N2CCCC2)c(OCCOC(=O)c2ccc(/C(=N/[H])N3CCCC3)cc2)c1.
What is the InChIKey of [4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is ANIFNVAONNGKJY-PSVMXRHTSA-N. The full InChI is InChI=1S/C26H31N5O5.C4F6O2/c27-23(28)20-9-10-21(36-26(33)31-13-3-4-14-31)22(17-20)34-15-16-35-25(32)19-7-5-18(6-8-19)24(29)30-11-1-2-12-30;5-3(6,7)1(11)2(12)4(8,9)10/h5-10,17,29H,1-4,11-16H2,(H3,27,28);/b29-24-;.
What are the key properties of [4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
[4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 687.59 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157169783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).