N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride

C22H35Cl2N3O4 — CID 139880397

IUPACN-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride
SMILESCC(=O)NCc1ccc(C(O)CCN2CCN(c3ccccc3)CC2)cc1.Cl.Cl.O.O
InChIInChI=1S/C22H29N3O2.2ClH.2H2O/c1-18(26)23-17-19-7-9-20(10-8-19)22(27)11-12-24-13-15-25(16-14-24)21-5-3-2-4-6-21;;;;/h2-10,22,27H,11-17H2,1H3,(H,23,26);2*1H;2*1H2
InChIKeyHIXQYHMGCVUSDC-UHFFFAOYSA-N
MW476.45 g/mol
LogP1.76
Rot. Bonds7

About N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride

N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride (PubChem CID 139880397) has the molecular formula C22H35Cl2N3O4 and a molecular weight of 476.45 g/mol. Its IUPAC name is N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride.

Molecular Properties

Compound NameN-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride
PubChem CID139880397
Molecular FormulaC22H35Cl2N3O4
Molecular Weight476.45 g/mol
Exact Mass475.20
IUPAC NameN-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride
SMILESCC(=O)NCc1ccc(C(O)CCN2CCN(c3ccccc3)CC2)cc1.Cl.Cl.O.O
InChIInChI=1S/C22H29N3O2.2ClH.2H2O/c1-18(26)23-17-19-7-9-20(10-8-19)22(27)11-12-24-13-15-25(16-14-24)21-5-3-2-4-6-21;;;;/h2-10,22,27H,11-17H2,1H3,(H,23,26);2*1H;2*1H2
InChIKeyHIXQYHMGCVUSDC-UHFFFAOYSA-N
XLogP1.76
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide
CID 139880353
N-[2-[4-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]phenyl]ethyl]acetamide
CID 139880412
1-(4-aminophenyl)-3-(4-phenylpiperazin-1-yl)propan-1-ol
CID 82071149
N'-[(4-methylphenyl)methyl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 42268265
N-[(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109019767
3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 10711251
6-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 13064851
N-(2-acetamidoethyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 36845543
1-phenyl-4-[(3R)-3-phenylbutyl]piperazine
CID 7047121
2-[2-(4-phenylpiperazin-1-yl)ethyl]hexanoic acid;dihydrochloride
CID 142749388
N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]acetamide
CID 42166391
ethylcarbamic acid;1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrobromide
CID 21153353

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride?
The IUPAC name of N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride (CID 139880397) is N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride.
What is the SMILES notation for N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride?
The canonical SMILES for N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride is CC(=O)NCc1ccc(C(O)CCN2CCN(c3ccccc3)CC2)cc1.Cl.Cl.O.O.
What is the InChIKey of N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride?
The InChIKey is HIXQYHMGCVUSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.2ClH.2H2O/c1-18(26)23-17-19-7-9-20(10-8-19)22(27)11-12-24-13-15-25(16-14-24)21-5-3-2-4-6-21;;;;/h2-10,22,27H,11-17H2,1H3,(H,23,26);2*1H;2*1H2.
What are the key properties of N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride?
N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride has a molecular weight of 476.45 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]phenyl]methyl]acetamide;dihydrate;dihydrochloride is sourced from PubChem (CID 139880397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).