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

C17H30Cl3N5O3 — CID 18969353

IUPAC1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(NCCN1CCC(C(=O)O)CC1)c1cn(C2CCNCC2)cn1
InChIInChI=1S/C17H27N5O3.3ClH/c23-16(15-11-22(12-20-15)14-1-5-18-6-2-14)19-7-10-21-8-3-13(4-9-21)17(24)25;;;/h11-14,18H,1-10H2,(H,19,23)(H,24,25);3*1H
InChIKeyLALMPTYWBCOSGB-UHFFFAOYSA-N
MW458.82 g/mol
LogP1.60
Rot. Bonds6

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

1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride (PubChem CID 18969353) has the molecular formula C17H30Cl3N5O3 and a molecular weight of 458.82 g/mol. Its IUPAC name is 1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride
PubChem CID18969353
Molecular FormulaC17H30Cl3N5O3
Molecular Weight458.82 g/mol
Exact Mass457.14
IUPAC Name1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(NCCN1CCC(C(=O)O)CC1)c1cn(C2CCNCC2)cn1
InChIInChI=1S/C17H27N5O3.3ClH/c23-16(15-11-22(12-20-15)14-1-5-18-6-2-14)19-7-10-21-8-3-13(4-9-21)17(24)25;;;/h11-14,18H,1-10H2,(H,19,23)(H,24,25);3*1H
InChIKeyLALMPTYWBCOSGB-UHFFFAOYSA-N
XLogP1.60
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.82
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride?
The IUPAC name of 1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride (CID 18969353) is 1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride is Cl.Cl.Cl.O=C(NCCN1CCC(C(=O)O)CC1)c1cn(C2CCNCC2)cn1.
What is the InChIKey of 1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride?
The InChIKey is LALMPTYWBCOSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3.3ClH/c23-16(15-11-22(12-20-15)14-1-5-18-6-2-14)19-7-10-21-8-3-13(4-9-21)17(24)25;;;/h11-14,18H,1-10H2,(H,19,23)(H,24,25);3*1H.
What are the key properties of 1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride?
1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride has a molecular weight of 458.82 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-piperidin-4-ylimidazole-4-carbonyl)amino]ethyl]piperidine-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 18969353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).