methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride

C19H29ClN4O4 — CID 19602687

IUPACmethyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(N2CCN(C(=O)NC3CCNCC3)CC2)cc1.Cl
InChIInChI=1S/C19H28N4O4.ClH/c1-26-18(24)14-27-17-4-2-16(3-5-17)22-10-12-23(13-11-22)19(25)21-15-6-8-20-9-7-15;/h2-5,15,20H,6-14H2,1H3,(H,21,25);1H
InChIKeyPWVBFZHGZMXUMI-UHFFFAOYSA-N
MW412.92 g/mol
LogP1.24
Rot. Bonds5

About methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride

methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride (PubChem CID 19602687) has the molecular formula C19H29ClN4O4 and a molecular weight of 412.92 g/mol. Its IUPAC name is methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride
PubChem CID19602687
Molecular FormulaC19H29ClN4O4
Molecular Weight412.92 g/mol
Exact Mass412.19
IUPAC Namemethyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(N2CCN(C(=O)NC3CCNCC3)CC2)cc1.Cl
InChIInChI=1S/C19H28N4O4.ClH/c1-26-18(24)14-27-17-4-2-16(3-5-17)22-10-12-23(13-11-22)19(25)21-15-6-8-20-9-7-15;/h2-5,15,20H,6-14H2,1H3,(H,21,25);1H
InChIKeyPWVBFZHGZMXUMI-UHFFFAOYSA-N
XLogP1.24
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride (CID 19602687) is methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride is COC(=O)COc1ccc(N2CCN(C(=O)NC3CCNCC3)CC2)cc1.Cl.
What is the InChIKey of methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride?
The InChIKey is PWVBFZHGZMXUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4.ClH/c1-26-18(24)14-27-17-4-2-16(3-5-17)22-10-12-23(13-11-22)19(25)21-15-6-8-20-9-7-15;/h2-5,15,20H,6-14H2,1H3,(H,21,25);1H.
What are the key properties of methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride?
methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 19602687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).