3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride

C31H35ClFN3O5 — CID 20745116

IUPAC3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride
SMILESCl.NC(N)=NCC1CCC(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCOc4ccc(F)cc4)cc3)cc2)CC1
InChIInChI=1S/C31H34FN3O5.ClH/c32-26-12-16-27(17-13-26)38-18-1-19-39-29(36)24-8-6-22(7-9-24)23-10-14-28(15-11-23)40-30(37)25-4-2-21(3-5-25)20-35-31(33)34;/h6-17,21,25H,1-5,18-20H2,(H4,33,34,35);1H
InChIKeyJOSHRSKFZPXYIJ-UHFFFAOYSA-N
MW584.09 g/mol
LogP5.53
Rot. Bonds11

About 3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride

3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride (PubChem CID 20745116) has the molecular formula C31H35ClFN3O5 and a molecular weight of 584.09 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride
PubChem CID20745116
Molecular FormulaC31H35ClFN3O5
Molecular Weight584.09 g/mol
Exact Mass583.22
IUPAC Name3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride
SMILESCl.NC(N)=NCC1CCC(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCOc4ccc(F)cc4)cc3)cc2)CC1
InChIInChI=1S/C31H34FN3O5.ClH/c32-26-12-16-27(17-13-26)38-18-1-19-39-29(36)24-8-6-22(7-9-24)23-10-14-28(15-11-23)40-30(37)25-4-2-21(3-5-25)20-35-31(33)34;/h6-17,21,25H,1-5,18-20H2,(H4,33,34,35);1H
InChIKeyJOSHRSKFZPXYIJ-UHFFFAOYSA-N
XLogP5.53
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.09
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride with MolForge

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Related Compounds

ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate
CID 15549899
(3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 67635943
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 70552227
4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]-2-(sulfomethyl)benzoic acid
CID 20745105
(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 13080149
[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101343479
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 13079937
3-(4-fluorophenoxy)propyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309408
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride?
The IUPAC name of 3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride (CID 20745116) is 3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride is Cl.NC(N)=NCC1CCC(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCOc4ccc(F)cc4)cc3)cc2)CC1.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride?
The InChIKey is JOSHRSKFZPXYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O5.ClH/c32-26-12-16-27(17-13-26)38-18-1-19-39-29(36)24-8-6-22(7-9-24)23-10-14-28(15-11-23)40-30(37)25-4-2-21(3-5-25)20-35-31(33)34;/h6-17,21,25H,1-5,18-20H2,(H4,33,34,35);1H.
What are the key properties of 3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride?
3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride has a molecular weight of 584.09 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate;hydrochloride is sourced from PubChem (CID 20745116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).