3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride

C17H28Cl2N2O2 — CID 164606828

IUPAC3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride
SMILESCC(C)N1CCN(Cc2ccc(CCC(=O)O)cc2)CC1.Cl.Cl
InChIInChI=1S/C17H26N2O2.2ClH/c1-14(2)19-11-9-18(10-12-19)13-16-5-3-15(4-6-16)7-8-17(20)21;;/h3-6,14H,7-13H2,1-2H3,(H,20,21);2*1H
InChIKeyMPBSIFKLDGDLSN-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.07
Rot. Bonds6

About 3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride

3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride (PubChem CID 164606828) has the molecular formula C17H28Cl2N2O2 and a molecular weight of 363.33 g/mol. Its IUPAC name is 3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride
PubChem CID164606828
Molecular FormulaC17H28Cl2N2O2
Molecular Weight363.33 g/mol
Exact Mass362.15
IUPAC Name3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride
SMILESCC(C)N1CCN(Cc2ccc(CCC(=O)O)cc2)CC1.Cl.Cl
InChIInChI=1S/C17H26N2O2.2ClH/c1-14(2)19-11-9-18(10-12-19)13-16-5-3-15(4-6-16)7-8-17(20)21;;/h3-6,14H,7-13H2,1-2H3,(H,20,21);2*1H
InChIKeyMPBSIFKLDGDLSN-UHFFFAOYSA-N
XLogP3.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43400997
3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758638
2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde
CID 89239415
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-phenylethyl)propanamide
CID 1439293
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023
tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate
CID 123928269
2-[1-(4-benzylpiperazin-1-yl)ethoxy]acetic acid
CID 140993599
2-(4-benzylpiperazin-1-yl)-N-(3-phenylpropyl)propanamide
CID 11793239
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride (CID 164606828) is 3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride is CC(C)N1CCN(Cc2ccc(CCC(=O)O)cc2)CC1.Cl.Cl.
What is the InChIKey of 3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride?
The InChIKey is MPBSIFKLDGDLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.2ClH/c1-14(2)19-11-9-18(10-12-19)13-16-5-3-15(4-6-16)7-8-17(20)21;;/h3-6,14H,7-13H2,1-2H3,(H,20,21);2*1H.
What are the key properties of 3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride?
3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride has a molecular weight of 363.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 164606828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).