2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate

C24H28Cl2N6O3 — CID 18725897

About 2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate

2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate (PubChem CID 18725897) has the molecular formula C24H28Cl2N6O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
• PubChem CID: 18725897
• Molecular Formula: C24H28Cl2N6O3
• Molecular Weight: 519.43 g/mol
• Exact Mass: 518.16
• IUPAC Name: 2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
• SMILES: CCC(NC(=O)OCCc1ccc(N(C)C)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
• InChI: InChI=1S/C24H28Cl2N6O3/c1-4-21(27-24(34)35-13-12-16-8-10-17(11-9-16)31(2)3)22(33)15-32-29-23(28-30-32)14-18-19(25)6-5-7-20(18)26/h5-11,21H,4,12-15H2,1-3H3,(H,27,34)
• InChIKey: YALSUKKAGZKPMG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate?

The IUPAC name of 2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate (CID 18725897) is 2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate.

What is the SMILES notation for 2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate?

The canonical SMILES for 2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate is CCC(NC(=O)OCCc1ccc(N(C)C)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1.

What is the InChIKey of 2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate?

The InChIKey is YALSUKKAGZKPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N6O3/c1-4-21(27-24(34)35-13-12-16-8-10-17(11-9-16)31(2)3)22(33)15-32-29-23(28-30-32)14-18-19(25)6-5-7-20(18)26/h5-11,21H,4,12-15H2,1-3H3,(H,27,34).

What are the key properties of 2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate?

2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate has a molecular weight of 519.43 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 18725897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).