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

C20H26ClN5O3 — CID 17209516

IUPACN-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride
SMILESCCOc1cc(CNCCCOC)ccc1Oc1nnnn1-c1ccccc1.Cl
InChIInChI=1S/C20H25N5O3.ClH/c1-3-27-19-14-16(15-21-12-7-13-26-2)10-11-18(19)28-20-22-23-24-25(20)17-8-5-4-6-9-17;/h4-6,8-11,14,21H,3,7,12-13,15H2,1-2H3;1H
InChIKeyNCXGEFHLMWPBEP-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.40
Rot. Bonds11

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

N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride (PubChem CID 17209516) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride
PubChem CID17209516
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC NameN-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride
SMILESCCOc1cc(CNCCCOC)ccc1Oc1nnnn1-c1ccccc1.Cl
InChIInChI=1S/C20H25N5O3.ClH/c1-3-27-19-14-16(15-21-12-7-13-26-2)10-11-18(19)28-20-22-23-24-25(20)17-8-5-4-6-9-17;/h4-6,8-11,14,21H,3,7,12-13,15H2,1-2H3;1H
InChIKeyNCXGEFHLMWPBEP-UHFFFAOYSA-N
XLogP3.40
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-1-phenylmethanamine;hydrochloride
CID 17206314
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-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212426
N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine
CID 17214885
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17212403
3-methoxy-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;hydrochloride
CID 132902394
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17212445
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
3-methoxy-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206385
2-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 17206350
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-2-amine
CID 17206343

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride?
The IUPAC name of N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride (CID 17209516) is N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride is CCOc1cc(CNCCCOC)ccc1Oc1nnnn1-c1ccccc1.Cl.
What is the InChIKey of N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride?
The InChIKey is NCXGEFHLMWPBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3.ClH/c1-3-27-19-14-16(15-21-12-7-13-26-2)10-11-18(19)28-20-22-23-24-25(20)17-8-5-4-6-9-17;/h4-6,8-11,14,21H,3,7,12-13,15H2,1-2H3;1H.
What are the key properties of N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride?
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17209516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).