2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C27H33Cl2N5O5 — CID 142129581

About 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 142129581) has the molecular formula C27H33Cl2N5O5 and a molecular weight of 578.50 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 142129581
• Molecular Formula: C27H33Cl2N5O5
• Molecular Weight: 578.50 g/mol
• Exact Mass: 577.19
• IUPAC Name: 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: CCCN1CN(c2ccccc2)C2(CCN(C(=O)NC)CC2)C1=O.O=C(O)CNC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H26N4O2.C9H7Cl2NO3/c1-3-11-21-14-22(15-7-5-4-6-8-15)18(16(21)23)9-12-20(13-10-18)17(24)19-2;10-5-2-1-3-6(11)8(5)9(15)12-4-7(13)14/h4-8H,3,9-14H2,1-2H3,(H,19,24);1-3H,4H2,(H,12,15)(H,13,14)
• InChIKey: FLEBRFLCEXYFGN-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 122.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 142129581) is 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CCCN1CN(c2ccccc2)C2(CCN(C(=O)NC)CC2)C1=O.O=C(O)CNC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is FLEBRFLCEXYFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.C9H7Cl2NO3/c1-3-11-21-14-22(15-7-5-4-6-8-15)18(16(21)23)9-12-20(13-10-18)17(24)19-2;10-5-2-1-3-6(11)8(5)9(15)12-4-7(13)14/h4-8H,3,9-14H2,1-2H3,(H,19,24);1-3H,4H2,(H,12,15)(H,13,14).

What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 578.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-4-oxo-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 142129581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).