methyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride

C19H37Cl2N5O3 — CID 67762691

IUPACmethyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride
SMILESCOC(=O)CCN1CCC(NC(=O)N2CCN(C3CCNCC3)CC2)CC1.Cl.Cl
InChIInChI=1S/C19H35N5O3.2ClH/c1-27-18(25)6-11-22-9-4-16(5-10-22)21-19(26)24-14-12-23(13-15-24)17-2-7-20-8-3-17;;/h16-17,20H,2-15H2,1H3,(H,21,26);2*1H
InChIKeyXVHSZEMYOHOZKN-UHFFFAOYSA-N
MW454.44 g/mol
LogP0.94
Rot. Bonds5

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

methyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride (PubChem CID 67762691) has the molecular formula C19H37Cl2N5O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is methyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride
PubChem CID67762691
Molecular FormulaC19H37Cl2N5O3
Molecular Weight454.44 g/mol
Exact Mass453.23
IUPAC Namemethyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride
SMILESCOC(=O)CCN1CCC(NC(=O)N2CCN(C3CCNCC3)CC2)CC1.Cl.Cl
InChIInChI=1S/C19H35N5O3.2ClH/c1-27-18(25)6-11-22-9-4-16(5-10-22)21-19(26)24-14-12-23(13-15-24)17-2-7-20-8-3-17;;/h16-17,20H,2-15H2,1H3,(H,21,26);2*1H
InChIKeyXVHSZEMYOHOZKN-UHFFFAOYSA-N
XLogP0.94
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride?
The IUPAC name of methyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride (CID 67762691) is methyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride.
What is the SMILES notation for methyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride?
The canonical SMILES for methyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride is COC(=O)CCN1CCC(NC(=O)N2CCN(C3CCNCC3)CC2)CC1.Cl.Cl.
What is the InChIKey of methyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride?
The InChIKey is XVHSZEMYOHOZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O3.2ClH/c1-27-18(25)6-11-22-9-4-16(5-10-22)21-19(26)24-14-12-23(13-15-24)17-2-7-20-8-3-17;;/h16-17,20H,2-15H2,1H3,(H,21,26);2*1H.
What are the key properties of methyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride?
methyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride has a molecular weight of 454.44 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;dihydrochloride is sourced from PubChem (CID 67762691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).