1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone

C27H31N3O3 — CID 3155269

IUPAC1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C27H31N3O3/c1-21(31)29-14-16-30(17-15-29)25-11-9-24(10-12-25)28-19-23-8-13-26(27(18-23)32-2)33-20-22-6-4-3-5-7-22/h3-13,18,28H,14-17,19-20H2,1-2H3
InChIKeyVSMLZDDWBNVULO-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.55
Rot. Bonds8

About 1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone (PubChem CID 3155269) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone
PubChem CID3155269
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C27H31N3O3/c1-21(31)29-14-16-30(17-15-29)25-11-9-24(10-12-25)28-19-23-8-13-26(27(18-23)32-2)33-20-22-6-4-3-5-7-22/h3-13,18,28H,14-17,19-20H2,1-2H3
InChIKeyVSMLZDDWBNVULO-UHFFFAOYSA-N
XLogP4.55
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-ethoxyphenyl)-
CID 121102
4-({[4-(Benzyloxy)-3-methoxyphenyl]methyl}amino)benzene-1-carboximidamide
CID 23646462
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)amino)-N-(4-fluorophenyl)acetamide (34a)
CID 86766181
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-(4-fluorophenyl)acetamide (35a)
CID 86766188
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 934870
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-phenylacetamide (HWL-892)
CID 86766187
1-(3-Ethoxy-4-methoxybenzyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1067896
(2,3-Dimethoxybenzyl)[4-(1-piperidinyl)phenyl]amine
CID 834331
4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline
CID 1017285
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-phenylurea
CID 3342378
2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide
CID 4869188
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)acetamide
CID 4902156

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone (CID 3155269) is 1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone is COc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is VSMLZDDWBNVULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-21(31)29-14-16-30(17-15-29)25-11-9-24(10-12-25)28-19-23-8-13-26(27(18-23)32-2)33-20-22-6-4-3-5-7-22/h3-13,18,28H,14-17,19-20H2,1-2H3.
What are the key properties of 1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 445.56 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3155269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).