(E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide

C21H32FN5O2 — CID 137307655

IUPAC(E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide
SMILESNCC1(N/C=C(O)\C(N)=N\c2ccc(F)cc2)CCC(N2CCC(O)CC2)CC1
InChIInChI=1S/C21H32FN5O2/c22-15-1-3-16(4-2-15)26-20(24)19(29)13-25-21(14-23)9-5-17(6-10-21)27-11-7-18(28)8-12-27/h1-4,13,17-18,25,28-29H,5-12,14,23H2,(H2,24,26)/b19-13+
InChIKeyUGBSEWZYVFMQPC-CPNJWEJPSA-N
MW405.52 g/mol
LogP1.90
Rot. Bonds6

About (E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide

(E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide (PubChem CID 137307655) has the molecular formula C21H32FN5O2 and a molecular weight of 405.52 g/mol. Its IUPAC name is (E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide.

Molecular Properties

Compound Name(E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide
PubChem CID137307655
Molecular FormulaC21H32FN5O2
Molecular Weight405.52 g/mol
Exact Mass405.25
IUPAC Name(E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide
SMILESNCC1(N/C=C(O)\C(N)=N\c2ccc(F)cc2)CCC(N2CCC(O)CC2)CC1
InChIInChI=1S/C21H32FN5O2/c22-15-1-3-16(4-2-15)26-20(24)19(29)13-25-21(14-23)9-5-17(6-10-21)27-11-7-18(28)8-12-27/h1-4,13,17-18,25,28-29H,5-12,14,23H2,(H2,24,26)/b19-13+
InChIKeyUGBSEWZYVFMQPC-CPNJWEJPSA-N
XLogP1.90
TPSA120.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-Amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123438178
(E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide
CID 137307677
potassium (E)-3-amino-1-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-3-(4-fluorophenyl)iminoprop-1-en-2-olate
CID 145550111
potassium (E)-3-amino-1-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-3-(4-fluorophenyl)iminoprop-1-en-2-olate
CID 145550203

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide?
The IUPAC name of (E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide (CID 137307655) is (E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide.
What is the SMILES notation for (E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide?
The canonical SMILES for (E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide is NCC1(N/C=C(O)\C(N)=N\c2ccc(F)cc2)CCC(N2CCC(O)CC2)CC1.
What is the InChIKey of (E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide?
The InChIKey is UGBSEWZYVFMQPC-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H32FN5O2/c22-15-1-3-16(4-2-15)26-20(24)19(29)13-25-21(14-23)9-5-17(6-10-21)27-11-7-18(28)8-12-27/h1-4,13,17-18,25,28-29H,5-12,14,23H2,(H2,24,26)/b19-13+.
What are the key properties of (E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide?
(E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide has a molecular weight of 405.52 g/mol, XLogP of 1.90, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide is sourced from PubChem (CID 137307655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).