1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride

C18H36Cl3N5O3 — CID 67599768

IUPAC1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)C1CCN(CCNC(=O)N2CCN(C3CCNCC3)CC2)CC1
InChIInChI=1S/C18H33N5O3.3ClH/c24-17(25)15-3-8-21(9-4-15)10-7-20-18(26)23-13-11-22(12-14-23)16-1-5-19-6-2-16;;;/h15-16,19H,1-14H2,(H,20,26)(H,24,25);3*1H
InChIKeyCFBOTFLQZIETSB-UHFFFAOYSA-N
MW476.88 g/mol
LogP1.13
Rot. Bonds5

About 1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride

1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride (PubChem CID 67599768) has the molecular formula C18H36Cl3N5O3 and a molecular weight of 476.88 g/mol. Its IUPAC name is 1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride
PubChem CID67599768
Molecular FormulaC18H36Cl3N5O3
Molecular Weight476.88 g/mol
Exact Mass475.19
IUPAC Name1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)C1CCN(CCNC(=O)N2CCN(C3CCNCC3)CC2)CC1
InChIInChI=1S/C18H33N5O3.3ClH/c24-17(25)15-3-8-21(9-4-15)10-7-20-18(26)23-13-11-22(12-14-23)16-1-5-19-6-2-16;;;/h15-16,19H,1-14H2,(H,20,26)(H,24,25);3*1H
InChIKeyCFBOTFLQZIETSB-UHFFFAOYSA-N
XLogP1.13
TPSA88.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.88
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride?
The IUPAC name of 1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride (CID 67599768) is 1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride is Cl.Cl.Cl.O=C(O)C1CCN(CCNC(=O)N2CCN(C3CCNCC3)CC2)CC1.
What is the InChIKey of 1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride?
The InChIKey is CFBOTFLQZIETSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3.3ClH/c24-17(25)15-3-8-21(9-4-15)10-7-20-18(26)23-13-11-22(12-14-23)16-1-5-19-6-2-16;;;/h15-16,19H,1-14H2,(H,20,26)(H,24,25);3*1H.
What are the key properties of 1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride?
1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride has a molecular weight of 476.88 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 67599768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).