3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride

C18H35Cl2N5O3 — CID 67762474

IUPAC3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCN1CCC(NC(=O)N2CCN(C3CCNCC3)CC2)CC1
InChIInChI=1S/C18H33N5O3.2ClH/c24-17(25)5-10-21-8-3-15(4-9-21)20-18(26)23-13-11-22(12-14-23)16-1-6-19-7-2-16;;/h15-16,19H,1-14H2,(H,20,26)(H,24,25);2*1H
InChIKeyYYPIYNKPJBRWBQ-UHFFFAOYSA-N
MW440.42 g/mol
LogP0.85
Rot. Bonds5

About 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride

3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride (PubChem CID 67762474) has the molecular formula C18H35Cl2N5O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride
PubChem CID67762474
Molecular FormulaC18H35Cl2N5O3
Molecular Weight440.42 g/mol
Exact Mass439.21
IUPAC Name3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCN1CCC(NC(=O)N2CCN(C3CCNCC3)CC2)CC1
InChIInChI=1S/C18H33N5O3.2ClH/c24-17(25)5-10-21-8-3-15(4-9-21)20-18(26)23-13-11-22(12-14-23)16-1-6-19-7-2-16;;/h15-16,19H,1-14H2,(H,20,26)(H,24,25);2*1H
InChIKeyYYPIYNKPJBRWBQ-UHFFFAOYSA-N
XLogP0.85
TPSA88.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]cyclohexyl]propanoic acid;dihydrochloride
CID 67762666
3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61194091
[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl] acetate;dihydrochloride
CID 174395143
N-(1-benzylpiperidin-4-yl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide;dihydrochloride
CID 154904810
N-cyclohexyl-3-(4-piperidin-4-ylpiperazin-1-yl)propanamide
CID 67762492
3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322944
3-(4-piperidin-4-ylpiperazin-1-yl)propanamide
CID 174385756
3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 64921848
2-[4-[3-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]acetic acid;trihydrochloride
CID 139782779
3-[4-[(4-piperidin-4-ylbenzoyl)amino]piperidin-1-yl]propanoic acid
CID 67844916
3-[4-(methylcarbamoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 138985460
4-[(4-cyclopropylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61443231

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride (CID 67762474) is 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride is Cl.Cl.O=C(O)CCN1CCC(NC(=O)N2CCN(C3CCNCC3)CC2)CC1.
What is the InChIKey of 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride?
The InChIKey is YYPIYNKPJBRWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3.2ClH/c24-17(25)5-10-21-8-3-15(4-9-21)20-18(26)23-13-11-22(12-14-23)16-1-6-19-7-2-16;;/h15-16,19H,1-14H2,(H,20,26)(H,24,25);2*1H.
What are the key properties of 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride?
3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride has a molecular weight of 440.42 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 67762474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).