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

C24H28Cl2N6O3 — CID 18725897

IUPAC2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
SMILESCCC(NC(=O)OCCc1ccc(N(C)C)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=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)
InChIKeyYALSUKKAGZKPMG-UHFFFAOYSA-N
MW519.43 g/mol
LogP3.95
Rot. Bonds11

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 Name2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
PubChem CID18725897
Molecular FormulaC24H28Cl2N6O3
Molecular Weight519.43 g/mol
Exact Mass518.16
IUPAC Name2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
SMILESCCC(NC(=O)OCCc1ccc(N(C)C)cc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=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)
InChIKeyYALSUKKAGZKPMG-UHFFFAOYSA-N
XLogP3.95
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).