3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride

C22H32ClN3O3 — CID 21152175

IUPAC3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
SMILESCl.NC(=O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.O
InChIInChI=1S/C22H29N3O2.ClH.H2O/c23-21(26)11-12-24-13-15-25(16-14-24)17-18-27-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20;;/h1-10,22H,11-18H2,(H2,23,26);1H;1H2
InChIKeyKTXQTVSXGDVODW-UHFFFAOYSA-N
MW421.97 g/mol
LogP1.88
Rot. Bonds9

About 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride

3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride (PubChem CID 21152175) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride.

Molecular Properties

Compound Name3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
PubChem CID21152175
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
SMILESCl.NC(=O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.O
InChIInChI=1S/C22H29N3O2.ClH.H2O/c23-21(26)11-12-24-13-15-25(16-14-24)17-18-27-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20;;/h1-10,22H,11-18H2,(H2,23,26);1H;1H2
InChIKeyKTXQTVSXGDVODW-UHFFFAOYSA-N
XLogP1.88
TPSA90.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-benzhydryloxyethyl)azetidine
CID 23275348
1-(2-benzhydryloxyethyl)-4-(3-phenylbut-3-enyl)piperazine
CID 24825327
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride
CID 54584728
1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 12017337
3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046252
2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
CID 67946514
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046260
(2S)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propan-2-ol
CID 10338239
methyl 1-(2-benzhydryloxyethyl)piperidine-4-carboxylate
CID 86913313
1-(2-benzhydryloxyethyl)piperazine chloride
CID 53314194
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane
CID 91244751

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride?
The IUPAC name of 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride (CID 21152175) is 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride.
What is the SMILES notation for 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride?
The canonical SMILES for 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride is Cl.NC(=O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.O.
What is the InChIKey of 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride?
The InChIKey is KTXQTVSXGDVODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.ClH.H2O/c23-21(26)11-12-24-13-15-25(16-14-24)17-18-27-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20;;/h1-10,22H,11-18H2,(H2,23,26);1H;1H2.
What are the key properties of 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride?
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride has a molecular weight of 421.97 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride is sourced from PubChem (CID 21152175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).