2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide

C20H23ClN6O3S — CID 4724748

IUPAC2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C20H23ClN6O3S/c1-2-29-17-11-14(10-16(21)19(17)30-13-18(22)28)12-23-8-9-31-20-24-25-26-27(20)15-6-4-3-5-7-15/h3-7,10-11,23H,2,8-9,12-13H2,1H3,(H2,22,28)
InChIKeyHXPPGCNAOXULRP-UHFFFAOYSA-N
MW462.96 g/mol
LogP2.46
Rot. Bonds12

About 2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide

2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide (PubChem CID 4724748) has the molecular formula C20H23ClN6O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
PubChem CID4724748
Molecular FormulaC20H23ClN6O3S
Molecular Weight462.96 g/mol
Exact Mass462.12
IUPAC Name2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C20H23ClN6O3S/c1-2-29-17-11-14(10-16(21)19(17)30-13-18(22)28)12-23-8-9-31-20-24-25-26-27(20)15-6-4-3-5-7-15/h3-7,10-11,23H,2,8-9,12-13H2,1H3,(H2,22,28)
InChIKeyHXPPGCNAOXULRP-UHFFFAOYSA-N
XLogP2.46
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17333267
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333274
N-tert-butyl-2-[2-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4721567
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724727
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724754
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 2997126
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17296090
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333312
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 6485916
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66532248

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide (CID 4724748) is 2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide is CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCC(N)=O.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide?
The InChIKey is HXPPGCNAOXULRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O3S/c1-2-29-17-11-14(10-16(21)19(17)30-13-18(22)28)12-23-8-9-31-20-24-25-26-27(20)15-6-4-3-5-7-15/h3-7,10-11,23H,2,8-9,12-13H2,1H3,(H2,22,28).
What are the key properties of 2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide?
2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide has a molecular weight of 462.96 g/mol, XLogP of 2.46, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide is sourced from PubChem (CID 4724748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).