(1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride

C18H36Cl3N5O3 — CID 173306286

IUPAC(1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride
SMILESCl.Cl.Cl.O=CNC1(OC(=O)CNN2CCN(C3CCNCC3)CC2)CCCCC1
InChIInChI=1S/C18H33N5O3.3ClH/c24-15-20-18(6-2-1-3-7-18)26-17(25)14-21-23-12-10-22(11-13-23)16-4-8-19-9-5-16;;;/h15-16,19,21H,1-14H2,(H,20,24);3*1H
InChIKeyZURRLZKVAKNKKX-UHFFFAOYSA-N
MW476.88 g/mol
LogP1.08
Rot. Bonds7

About (1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride

(1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride (PubChem CID 173306286) has the molecular formula C18H36Cl3N5O3 and a molecular weight of 476.88 g/mol. Its IUPAC name is (1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride.

Molecular Properties

Compound Name(1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride
PubChem CID173306286
Molecular FormulaC18H36Cl3N5O3
Molecular Weight476.88 g/mol
Exact Mass475.19
IUPAC Name(1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride
SMILESCl.Cl.Cl.O=CNC1(OC(=O)CNN2CCN(C3CCNCC3)CC2)CCCCC1
InChIInChI=1S/C18H33N5O3.3ClH/c24-15-20-18(6-2-1-3-7-18)26-17(25)14-21-23-12-10-22(11-13-23)16-4-8-19-9-5-16;;;/h15-16,19,21H,1-14H2,(H,20,24);3*1H
InChIKeyZURRLZKVAKNKKX-UHFFFAOYSA-N
XLogP1.08
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.88
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride?
The IUPAC name of (1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride (CID 173306286) is (1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride.
What is the SMILES notation for (1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride?
The canonical SMILES for (1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride is Cl.Cl.Cl.O=CNC1(OC(=O)CNN2CCN(C3CCNCC3)CC2)CCCCC1.
What is the InChIKey of (1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride?
The InChIKey is ZURRLZKVAKNKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3.3ClH/c24-15-20-18(6-2-1-3-7-18)26-17(25)14-21-23-12-10-22(11-13-23)16-4-8-19-9-5-16;;;/h15-16,19,21H,1-14H2,(H,20,24);3*1H.
What are the key properties of (1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride?
(1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride has a molecular weight of 476.88 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-formamidocyclohexyl) 2-[(4-piperidin-4-ylpiperazin-1-yl)amino]acetate;trihydrochloride is sourced from PubChem (CID 173306286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).