(3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione

C21H30N2O3 — CID 22825827

IUPAC(3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione
SMILESCCCCCC(CCN1C(=O)N[C@H]2CC(=O)C[C@H]21)OCc1ccccc1
InChIInChI=1S/C21H30N2O3/c1-2-3-5-10-18(26-15-16-8-6-4-7-9-16)11-12-23-20-14-17(24)13-19(20)22-21(23)25/h4,6-9,18-20H,2-3,5,10-15H2,1H3,(H,22,25)/t18?,19-,20+/m0/s1
InChIKeySBEIMXDXNDJDRD-NRRUETGQSA-N
MW358.48 g/mol
LogP3.67
Rot. Bonds10

About (3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione

(3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione (PubChem CID 22825827) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione
PubChem CID22825827
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione
SMILESCCCCCC(CCN1C(=O)N[C@H]2CC(=O)C[C@H]21)OCc1ccccc1
InChIInChI=1S/C21H30N2O3/c1-2-3-5-10-18(26-15-16-8-6-4-7-9-16)11-12-23-20-14-17(24)13-19(20)22-21(23)25/h4,6-9,18-20H,2-3,5,10-15H2,1H3,(H,22,25)/t18?,19-,20+/m0/s1
InChIKeySBEIMXDXNDJDRD-NRRUETGQSA-N
XLogP3.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione with MolForge

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Related Compounds

4-(3-phenylmethoxyoctyl)-3,3a,6,6a-tetrahydrofuro[3,2-b]pyrrole-2,5-dione
CID 20530950
4-phenylmethoxynonadecan-1-ol
CID 15735676
3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol
CID 68639138
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
(3R)-3-phenylmethoxyoctadecanal
CID 71606936
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione?
The IUPAC name of (3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione (CID 22825827) is (3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione.
What is the SMILES notation for (3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione?
The canonical SMILES for (3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione is CCCCCC(CCN1C(=O)N[C@H]2CC(=O)C[C@H]21)OCc1ccccc1.
What is the InChIKey of (3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione?
The InChIKey is SBEIMXDXNDJDRD-NRRUETGQSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-2-3-5-10-18(26-15-16-8-6-4-7-9-16)11-12-23-20-14-17(24)13-19(20)22-21(23)25/h4,6-9,18-20H,2-3,5,10-15H2,1H3,(H,22,25)/t18?,19-,20+/m0/s1.
What are the key properties of (3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione?
(3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione has a molecular weight of 358.48 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(3-phenylmethoxyoctyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[d]imidazole-2,5-dione is sourced from PubChem (CID 22825827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).