5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione

C27H30ClN3O4 — CID 45172810

About 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione

5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione (PubChem CID 45172810) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione
• PubChem CID: 45172810
• Molecular Formula: C27H30ClN3O4
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.19
• IUPAC Name: 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione
• SMILES: O=C1NC(Cc2ccccc2Cl)(C2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CC1CC1
• InChI: InChI=1S/C27H30ClN3O4/c28-22-4-2-1-3-20(22)14-27(25(32)31(26(33)29-27)16-18-5-6-18)21-9-11-30(12-10-21)15-19-7-8-23-24(13-19)35-17-34-23/h1-4,7-8,13,18,21H,5-6,9-12,14-17H2,(H,29,33)
• InChIKey: SMDJDUBCFAFWET-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione?

The IUPAC name of 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione (CID 45172810) is 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione.

What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione?

The canonical SMILES for 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione is O=C1NC(Cc2ccccc2Cl)(C2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CC1CC1.

What is the InChIKey of 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione?

The InChIKey is SMDJDUBCFAFWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c28-22-4-2-1-3-20(22)14-27(25(32)31(26(33)29-27)16-18-5-6-18)21-9-11-30(12-10-21)15-19-7-8-23-24(13-19)35-17-34-23/h1-4,7-8,13,18,21H,5-6,9-12,14-17H2,(H,29,33).

What are the key properties of 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione?

5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione has a molecular weight of 496.01 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 45172810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).