3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione

C34H42N4O2 — CID 11330140

IUPAC3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione
SMILESCCCCCCCC1(c2ccccc2)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIInChI=1S/C34H42N4O2/c1-2-3-4-5-15-22-34(30-20-13-8-14-21-30)32(39)38(33(40)35-34)27-36-23-25-37(26-24-36)31(28-16-9-6-10-17-28)29-18-11-7-12-19-29/h6-14,16-21,31H,2-5,15,22-27H2,1H3,(H,35,40)
InChIKeyPJQTYGPVOARZQL-UHFFFAOYSA-N
MW538.74 g/mol
LogP6.16
Rot. Bonds12

About 3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione

3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione (PubChem CID 11330140) has the molecular formula C34H42N4O2 and a molecular weight of 538.74 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione
PubChem CID11330140
Molecular FormulaC34H42N4O2
Molecular Weight538.74 g/mol
Exact Mass538.33
IUPAC Name3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione
SMILESCCCCCCCC1(c2ccccc2)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIInChI=1S/C34H42N4O2/c1-2-3-4-5-15-22-34(30-20-13-8-14-21-30)32(39)38(33(40)35-34)27-36-23-25-37(26-24-36)31(28-16-9-6-10-17-28)29-18-11-7-12-19-29/h6-14,16-21,31H,2-5,15,22-27H2,1H3,(H,35,40)
InChIKeyPJQTYGPVOARZQL-UHFFFAOYSA-N
XLogP6.16
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-5-nonyl-5-phenylimidazolidine-2,4-dione
CID 11417958
(5S)-3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 9193268
1-benzhydryl-4-octylpiperazine
CID 12006583
3-benzyl-5-(3-chlorophenyl)-5-heptylimidazolidine-2,4-dione
CID 70690995
3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 42911323
N-benzhydryl-2-[(4S)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetamide
CID 25340413
1-benzhydryl-4-butylpiperazine
CID 13416419
(5S)-3-(3-chloroprop-2-enyl)-5-phenyl-5-propylimidazolidine-2,4-dione
CID 7041273
tert-butyl 4-[[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazine-1-carboxylate
CID 26002248
(5R)-5-butyl-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 26032001
5-butyl-5-phenyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 24670860
3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
CID 12857771

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione?
The IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione (CID 11330140) is 3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione is CCCCCCCC1(c2ccccc2)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O.
What is the InChIKey of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione?
The InChIKey is PJQTYGPVOARZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O2/c1-2-3-4-5-15-22-34(30-20-13-8-14-21-30)32(39)38(33(40)35-34)27-36-23-25-37(26-24-36)31(28-16-9-6-10-17-28)29-18-11-7-12-19-29/h6-14,16-21,31H,2-5,15,22-27H2,1H3,(H,35,40).
What are the key properties of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione?
3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione has a molecular weight of 538.74 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 11330140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).