N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide

C22H28ClN3O3 — CID 12941098

IUPACN-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(OCC(O)CCl)cc1
InChIInChI=1S/C22H28ClN3O3/c23-16-20(27)17-29-21-8-6-18(7-9-21)24-22(28)10-11-25-12-14-26(15-13-25)19-4-2-1-3-5-19/h1-9,20,27H,10-17H2,(H,24,28)
InChIKeyHCELQKIBKXVAEL-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.82
Rot. Bonds9

About N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide

N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide (PubChem CID 12941098) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide
PubChem CID12941098
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(OCC(O)CCl)cc1
InChIInChI=1S/C22H28ClN3O3/c23-16-20(27)17-29-21-8-6-18(7-9-21)24-22(28)10-11-25-12-14-26(15-13-25)19-4-2-1-3-5-19/h1-9,20,27H,10-17H2,(H,24,28)
InChIKeyHCELQKIBKXVAEL-UHFFFAOYSA-N
XLogP2.82
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-N-phenylpropanamide
CID 56976603
N-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661863
N-(4-tert-butylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 109027175
N-(4-ethoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109029408
methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate
CID 14209810
3-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxyphenyl)propanamide
CID 574794
N-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661841
1-(4-bromophenoxy)-4-(4-phenylpiperazin-1-yl)butan-2-ol
CID 14422879
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941089
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide?
The IUPAC name of N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide (CID 12941098) is N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide is O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(OCC(O)CCl)cc1.
What is the InChIKey of N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide?
The InChIKey is HCELQKIBKXVAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c23-16-20(27)17-29-21-8-6-18(7-9-21)24-22(28)10-11-25-12-14-26(15-13-25)19-4-2-1-3-5-19/h1-9,20,27H,10-17H2,(H,24,28).
What are the key properties of N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide?
N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide has a molecular weight of 417.94 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide is sourced from PubChem (CID 12941098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).