3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione

C27H29N5O3 — CID 67581524

IUPAC3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCN(C)CCCOc1ccc(C=c2[nH]c(=O)c(=Cc3ccc(Cc4ncc[nH]4)cc3)[nH]c2=O)cc1
InChIInChI=1S/C27H29N5O3/c1-32(2)14-3-15-35-22-10-8-20(9-11-22)17-24-27(34)30-23(26(33)31-24)16-19-4-6-21(7-5-19)18-25-28-12-13-29-25/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,28,29)(H,30,34)(H,31,33)
InChIKeySCJBUTDSCTWTOB-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.37
Rot. Bonds9

About 3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione

3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 67581524) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione
PubChem CID67581524
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCN(C)CCCOc1ccc(C=c2[nH]c(=O)c(=Cc3ccc(Cc4ncc[nH]4)cc3)[nH]c2=O)cc1
InChIInChI=1S/C27H29N5O3/c1-32(2)14-3-15-35-22-10-8-20(9-11-22)17-24-27(34)30-23(26(33)31-24)16-19-4-6-21(7-5-19)18-25-28-12-13-29-25/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,28,29)(H,30,34)(H,31,33)
InChIKeySCJBUTDSCTWTOB-UHFFFAOYSA-N
XLogP1.37
TPSA106.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione
CID 156013527
N-[1-[4-[2-[4-(2-imidazol-1-ylethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635162
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide
CID 121336063
5-Imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 122362752
(3Z,6Z)-3-[[3-(4-fluorophenoxy)phenyl]methylidene]-6-(1H-imidazol-2-ylmethylidene)piperazine-2,5-dione
CID 156014998
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide
CID 162651966
N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]-1H-imidazole-5-carboxamide
CID 66635128
N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429581
1-(1H-imidazol-2-yl)-7-(4-phenylphenoxy)heptan-1-one
CID 44351010
(2-ethyl-1H-imidazol-5-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 71863096
3-(4-methylphenoxy)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)propanamide
CID 72150086
(2S)-5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 172449710

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of 3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione (CID 67581524) is 3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione is CN(C)CCCOc1ccc(C=c2[nH]c(=O)c(=Cc3ccc(Cc4ncc[nH]4)cc3)[nH]c2=O)cc1.
What is the InChIKey of 3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is SCJBUTDSCTWTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-32(2)14-3-15-35-22-10-8-20(9-11-22)17-24-27(34)30-23(26(33)31-24)16-19-4-6-21(7-5-19)18-25-28-12-13-29-25/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,28,29)(H,30,34)(H,31,33).
What are the key properties of 3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione?
3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 471.56 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-6-[[4-(1H-imidazol-2-ylmethyl)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 67581524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).