[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate

C20H22N6O3 — CID 55400799

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1ccccc1-n1cnnn1
InChIInChI=1S/C20H22N6O3/c1-24(2)16-10-8-15(9-11-16)12-25(3)19(27)13-29-20(28)17-6-4-5-7-18(17)26-14-21-22-23-26/h4-11,14H,12-13H2,1-3H3
InChIKeyYFSPEIUWSAMGKI-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.54
Rot. Bonds7

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate (PubChem CID 55400799) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
PubChem CID55400799
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1ccccc1-n1cnnn1
InChIInChI=1S/C20H22N6O3/c1-24(2)16-10-8-15(9-11-16)12-25(3)19(27)13-29-20(28)17-6-4-5-7-18(17)26-14-21-22-23-26/h4-11,14H,12-13H2,1-3H3
InChIKeyYFSPEIUWSAMGKI-UHFFFAOYSA-N
XLogP1.54
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 34700977
2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11924478
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018372
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845193
[2-(2-acetylanilino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399359
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 55467507
methyl 5-[[2-(tetrazol-1-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 7399392
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399330
[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 18127668
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399528
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46606400

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate (CID 55400799) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate is CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1ccccc1-n1cnnn1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The InChIKey is YFSPEIUWSAMGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-24(2)16-10-8-15(9-11-16)12-25(3)19(27)13-29-20(28)17-6-4-5-7-18(17)26-14-21-22-23-26/h4-11,14H,12-13H2,1-3H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate has a molecular weight of 394.44 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 55400799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).