[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone

C29H34N2O3 — CID 19297363

IUPAC[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cccc(COc4ccc(C(C)C)cc4)c3)CC2)c1
InChIInChI=1S/C29H34N2O3/c1-22(2)25-10-12-27(13-11-25)34-21-24-7-4-8-26(18-24)29(32)31-16-14-30(15-17-31)20-23-6-5-9-28(19-23)33-3/h4-13,18-19,22H,14-17,20-21H2,1-3H3
InChIKeyBUPNHIAQQOXGIX-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.36
Rot. Bonds8

About [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone

[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone (PubChem CID 19297363) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
PubChem CID19297363
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cccc(COc4ccc(C(C)C)cc4)c3)CC2)c1
InChIInChI=1S/C29H34N2O3/c1-22(2)25-10-12-27(13-11-25)34-21-24-7-4-8-26(18-24)29(32)31-16-14-30(15-17-31)20-23-6-5-9-28(19-23)33-3/h4-13,18-19,22H,14-17,20-21H2,1-3H3
InChIKeyBUPNHIAQQOXGIX-UHFFFAOYSA-N
XLogP5.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
CID 19323563
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19323206
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325261
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323221
[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325231
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
[4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323232

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone?
The IUPAC name of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone (CID 19297363) is [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone.
What is the SMILES notation for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone?
The canonical SMILES for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone is COc1cccc(CN2CCN(C(=O)c3cccc(COc4ccc(C(C)C)cc4)c3)CC2)c1.
What is the InChIKey of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone?
The InChIKey is BUPNHIAQQOXGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-22(2)25-10-12-27(13-11-25)34-21-24-7-4-8-26(18-24)29(32)31-16-14-30(15-17-31)20-23-6-5-9-28(19-23)33-3/h4-13,18-19,22H,14-17,20-21H2,1-3H3.
What are the key properties of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone?
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone has a molecular weight of 458.60 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 19297363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).