1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol

C53H64N6O4 — CID 91149539

IUPAC1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)CN1CCN(c2ccccc2Oc2ccccc2)CC1.OC(CNCc1ccccc1)CN1CCN(c2ccccc2Oc2ccccc2)CC1
InChIInChI=1S/C27H33N3O2.C26H31N3O2/c1-28(20-23-10-4-2-5-11-23)21-24(31)22-29-16-18-30(19-17-29)26-14-8-9-15-27(26)32-25-12-6-3-7-13-25;30-23(20-27-19-22-9-3-1-4-10-22)21-28-15-17-29(18-16-28)25-13-7-8-14-26(25)31-24-11-5-2-6-12-24/h2-15,24,31H,16-22H2,1H3;1-14,23,27,30H,15-21H2
InChIKeyJQDQBPCWWIGAEJ-UHFFFAOYSA-N
MW849.13 g/mol
LogP7.85
Rot. Bonds18

About 1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol

1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 91149539) has the molecular formula C53H64N6O4 and a molecular weight of 849.13 g/mol. Its IUPAC name is 1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID91149539
Molecular FormulaC53H64N6O4
Molecular Weight849.13 g/mol
Exact Mass848.50
IUPAC Name1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)CN1CCN(c2ccccc2Oc2ccccc2)CC1.OC(CNCc1ccccc1)CN1CCN(c2ccccc2Oc2ccccc2)CC1
InChIInChI=1S/C27H33N3O2.C26H31N3O2/c1-28(20-23-10-4-2-5-11-23)21-24(31)22-29-16-18-30(19-17-29)26-14-8-9-15-27(26)32-25-12-6-3-7-13-25;30-23(20-27-19-22-9-3-1-4-10-22)21-28-15-17-29(18-16-28)25-13-7-8-14-26(25)31-24-11-5-2-6-12-24/h2-15,24,31H,16-22H2,1H3;1-14,23,27,30H,15-21H2
InChIKeyJQDQBPCWWIGAEJ-UHFFFAOYSA-N
XLogP7.85
TPSA87.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.13
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

1-(2-(Benzyloxy)phenyl)piperazine
CID 22615724
1-(2-(2-Fluorobenzyloxy)phenyl)piperazine
CID 45483446
8-(4-Biphenyl-3-ylmethyl-piperazin-1-yl)-3,4-dihydro-2H-benzo[1,4]oxazine
CID 44315381
1,4-Bis-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-ethyl]phenoxy]butane
CID 44437328
1-(2-Methoxyphenyl)-4-[2-[3-[2-[2-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]ethoxy]ethoxy]phenyl]ethyl]piperazine
CID 44437334
{3-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-phenyl-methanol
CID 10788070
N-benzyl-2-(benzyloxy)-5-(4-methylpiperazin-1-yl)benzenamine
CID 11603453
1-(3-(4-Methoxyphenoxy)-3-phenylpropyl)-4-(2-methoxyphenyl)piperazine
CID 10574764
(4-Fluoro-phenyl)-{3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-benzyl}-amine
CID 10646443
1-(2-Isopropoxy-phenyl)-4-(3-piperidin-1-ylmethyl-benzyl)-piperazine
CID 10787575
N-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-3-[4-(2-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butylcarbamoyl}-vinyl)-phenyl]-acrylamide
CID 10919602
1,3-Bis-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-ethyl]phenoxy]propane
CID 23661594

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol (CID 91149539) is 1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol is CN(Cc1ccccc1)CC(O)CN1CCN(c2ccccc2Oc2ccccc2)CC1.OC(CNCc1ccccc1)CN1CCN(c2ccccc2Oc2ccccc2)CC1.
What is the InChIKey of 1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is JQDQBPCWWIGAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2.C26H31N3O2/c1-28(20-23-10-4-2-5-11-23)21-24(31)22-29-16-18-30(19-17-29)26-14-8-9-15-27(26)32-25-12-6-3-7-13-25;30-23(20-27-19-22-9-3-1-4-10-22)21-28-15-17-29(18-16-28)25-13-7-8-14-26(25)31-24-11-5-2-6-12-24/h2-15,24,31H,16-22H2,1H3;1-14,23,27,30H,15-21H2.
What are the key properties of 1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol?
1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 849.13 g/mol, XLogP of 7.85, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol;1-[benzyl(methyl)amino]-3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 91149539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).