N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide

C32H35N5O3 — CID 45181759

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide
SMILESCOc1ccc(CCNC(=O)COc2ccc(-c3ncccn3)cc2CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C32H35N5O3/c1-39-29-11-8-25(9-12-29)14-17-33-31(38)24-40-30-13-10-26(32-34-15-5-16-35-32)22-27(30)23-36-18-20-37(21-19-36)28-6-3-2-4-7-28/h2-13,15-16,22H,14,17-21,23-24H2,1H3,(H,33,38)
InChIKeyDPJNWIQLSYCNGZ-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.21
Rot. Bonds11

About N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide

N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide (PubChem CID 45181759) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide
PubChem CID45181759
Molecular FormulaC32H35N5O3
Molecular Weight537.66 g/mol
Exact Mass537.27
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide
SMILESCOc1ccc(CCNC(=O)COc2ccc(-c3ncccn3)cc2CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C32H35N5O3/c1-39-29-11-8-25(9-12-29)14-17-33-31(38)24-40-30-13-10-26(32-34-15-5-16-35-32)22-27(30)23-36-18-20-37(21-19-36)28-6-3-2-4-7-28/h2-13,15-16,22H,14,17-21,23-24H2,1H3,(H,33,38)
InChIKeyDPJNWIQLSYCNGZ-UHFFFAOYSA-N
XLogP4.21
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109025748
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 6470922
2-(4-methoxyphenoxy)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 36554280
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 42266407
3-(4-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224410
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 38382602
N-[(4-fluorophenyl)methyl]-2-[2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide
CID 42372211
3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947958
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8529199
2-(2,4-dichlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266468
2-(4-methoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]acetamide
CID 16889551
3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoic acid
CID 45396627

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide (CID 45181759) is N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide is COc1ccc(CCNC(=O)COc2ccc(-c3ncccn3)cc2CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide?
The InChIKey is DPJNWIQLSYCNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-39-29-11-8-25(9-12-29)14-17-33-31(38)24-40-30-13-10-26(32-34-15-5-16-35-32)22-27(30)23-36-18-20-37(21-19-36)28-6-3-2-4-7-28/h2-13,15-16,22H,14,17-21,23-24H2,1H3,(H,33,38).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide?
N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide has a molecular weight of 537.66 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide is sourced from PubChem (CID 45181759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).