N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C31H36N4O5 — CID 168975861

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)CN2CCN(C(=O)c3cccc(OC)c3)CC2=O)cc1
InChIInChI=1S/C31H36N4O5/c1-32(2)26-12-8-23(9-13-26)19-35(20-24-10-14-27(39-3)15-11-24)30(37)21-33-16-17-34(22-29(33)36)31(38)25-6-5-7-28(18-25)40-4/h5-15,18H,16-17,19-22H2,1-4H3
InChIKeyGBQNFRYPNXOWON-UHFFFAOYSA-N
MW544.65 g/mol
LogP3.28
Rot. Bonds10

About N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 168975861) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID168975861
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)CN2CCN(C(=O)c3cccc(OC)c3)CC2=O)cc1
InChIInChI=1S/C31H36N4O5/c1-32(2)26-12-8-23(9-13-26)19-35(20-24-10-14-27(39-3)15-11-24)30(37)21-33-16-17-34(22-29(33)36)31(38)25-6-5-7-28(18-25)40-4/h5-15,18H,16-17,19-22H2,1-4H3
InChIKeyGBQNFRYPNXOWON-UHFFFAOYSA-N
XLogP3.28
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide
CID 177088398
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
[4-(dimethylamino)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574396
N-benzyl-N-ethyl-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 113004395
1-[(4-methoxyphenyl)methyl]-4-(4-propylbenzoyl)piperazin-2-one
CID 70767558
(4R)-1-ethyl-4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 94093428
[3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168601
N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 46998798
4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid
CID 175572183
N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamoyl chloride
CID 164739560

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 168975861) is N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CN(Cc2ccc(N(C)C)cc2)C(=O)CN2CCN(C(=O)c3cccc(OC)c3)CC2=O)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is GBQNFRYPNXOWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-32(2)26-12-8-23(9-13-26)19-35(20-24-10-14-27(39-3)15-11-24)30(37)21-33-16-17-34(22-29(33)36)31(38)25-6-5-7-28(18-25)40-4/h5-15,18H,16-17,19-22H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 544.65 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-methoxybenzoyl)-2-oxopiperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 168975861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).