N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

C26H27N9O2S — CID 17212426

IUPACN-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCOc1cc(CNCCCSc2nnnn2-c2ccccc2)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C26H27N9O2S/c1-2-36-24-18-20(14-15-23(24)37-25-28-30-32-34(25)21-10-5-3-6-11-21)19-27-16-9-17-38-26-29-31-33-35(26)22-12-7-4-8-13-22/h3-8,10-15,18,27H,2,9,16-17,19H2,1H3
InChIKeyJLUHNWYYLPKUFE-UHFFFAOYSA-N
MW529.63 g/mol
LogP4.10
Rot. Bonds13

About N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 17212426) has the molecular formula C26H27N9O2S and a molecular weight of 529.63 g/mol. Its IUPAC name is N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID17212426
Molecular FormulaC26H27N9O2S
Molecular Weight529.63 g/mol
Exact Mass529.20
IUPAC NameN-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCOc1cc(CNCCCSc2nnnn2-c2ccccc2)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C26H27N9O2S/c1-2-36-24-18-20(14-15-23(24)37-25-28-30-32-34(25)21-10-5-3-6-11-21)19-27-16-9-17-38-26-29-31-33-35(26)22-12-7-4-8-13-22/h3-8,10-15,18,27H,2,9,16-17,19H2,1H3
InChIKeyJLUHNWYYLPKUFE-UHFFFAOYSA-N
XLogP4.10
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-phenylethanamine
CID 17212382
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17209516
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17206314
N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine
CID 17214885
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212372
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725055
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725095
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 17212404
N-[(2-chlorophenyl)methyl]-1-[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine
CID 17206323

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (CID 17212426) is N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is CCOc1cc(CNCCCSc2nnnn2-c2ccccc2)ccc1Oc1nnnn1-c1ccccc1.
What is the InChIKey of N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is JLUHNWYYLPKUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O2S/c1-2-36-24-18-20(14-15-23(24)37-25-28-30-32-34(25)21-10-5-3-6-11-21)19-27-16-9-17-38-26-29-31-33-35(26)22-12-7-4-8-13-22/h3-8,10-15,18,27H,2,9,16-17,19H2,1H3.
What are the key properties of N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 529.63 g/mol, XLogP of 4.10, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 17212426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).