3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid

C24H23N5O4 — CID 66538853

IUPAC3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid
SMILESCCOc1cc(CNc2cccc(C(=O)O)c2C)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C24H23N5O4/c1-3-32-22-14-17(15-25-20-11-7-10-19(16(20)2)23(30)31)12-13-21(22)33-24-26-27-28-29(24)18-8-5-4-6-9-18/h4-14,25H,3,15H2,1-2H3,(H,30,31)
InChIKeyLPRMTDLCAZTUGB-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.47
Rot. Bonds9

About 3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid

3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid (PubChem CID 66538853) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid
PubChem CID66538853
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid
SMILESCCOc1cc(CNc2cccc(C(=O)O)c2C)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C24H23N5O4/c1-3-32-22-14-17(15-25-20-11-7-10-19(16(20)2)23(30)31)12-13-21(22)33-24-26-27-28-29(24)18-8-5-4-6-9-18/h4-14,25H,3,15H2,1-2H3,(H,30,31)
InChIKeyLPRMTDLCAZTUGB-UHFFFAOYSA-N
XLogP4.47
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3,4-dimethylaniline
CID 66539046
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17206314
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-2-amine
CID 17206343
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-phenylethanamine
CID 17212382
2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid
CID 66538787
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]cyclopentanamine;hydrochloride
CID 17151701
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17209516
N-[(2-chlorophenyl)methyl]-1-[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine
CID 17206323
3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
CID 66538845
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine
CID 17206363
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 17212404
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212426

Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid (CID 66538853) is 3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid is CCOc1cc(CNc2cccc(C(=O)O)c2C)ccc1Oc1nnnn1-c1ccccc1.
What is the InChIKey of 3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is LPRMTDLCAZTUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-3-32-22-14-17(15-25-20-11-7-10-19(16(20)2)23(30)31)12-13-21(22)33-24-26-27-28-29(24)18-8-5-4-6-9-18/h4-14,25H,3,15H2,1-2H3,(H,30,31).
What are the key properties of 3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid?
3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid has a molecular weight of 445.48 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 66538853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).