ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate

C20H30N6O4 — CID 3417660

IUPACethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2nnnc2CNCCc2cccc(OC)c2OC)CC1
InChIInChI=1S/C20H30N6O4/c1-4-30-20(27)25-12-9-16(10-13-25)26-18(22-23-24-26)14-21-11-8-15-6-5-7-17(28-2)19(15)29-3/h5-7,16,21H,4,8-14H2,1-3H3
InChIKeyLIYAPKBJOUWZPS-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.82
Rot. Bonds9

About ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate

ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate (PubChem CID 3417660) has the molecular formula C20H30N6O4 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate
PubChem CID3417660
Molecular FormulaC20H30N6O4
Molecular Weight418.50 g/mol
Exact Mass418.23
IUPAC Nameethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2nnnc2CNCCc2cccc(OC)c2OC)CC1
InChIInChI=1S/C20H30N6O4/c1-4-30-20(27)25-12-9-16(10-13-25)26-18(22-23-24-26)14-21-11-8-15-6-5-7-17(28-2)19(15)29-3/h5-7,16,21H,4,8-14H2,1-3H3
InChIKeyLIYAPKBJOUWZPS-UHFFFAOYSA-N
XLogP1.82
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-[[1-(4-methoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate
CID 3702393
ethyl 4-[2-[2-(2-methoxyphenyl)ethylamino]acetyl]piperazine-1-carboxylate
CID 109000609
ethyl 4-[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164128
ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111080389
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 51245020
ethyl 4-[[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109025237
ethyl 4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932090
N-[(1-cyclopentyltetrazol-5-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 30295515
ethyl (3R)-1-[3-(2,3-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014719
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
2-[2-[(2,3-dimethoxyphenyl)methylamino]ethoxy]acetamide
CID 106235488
(1-butyltetrazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55392997

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate (CID 3417660) is ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2nnnc2CNCCc2cccc(OC)c2OC)CC1.
What is the InChIKey of ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is LIYAPKBJOUWZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O4/c1-4-30-20(27)25-12-9-16(10-13-25)26-18(22-23-24-26)14-21-11-8-15-6-5-7-17(28-2)19(15)29-3/h5-7,16,21H,4,8-14H2,1-3H3.
What are the key properties of ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate?
ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[2-(2,3-dimethoxyphenyl)ethylamino]methyl]tetrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3417660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).