N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C20H23Cl2N5O2S — CID 4725205

IUPACN-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1cc(CNCCCSc2nnnn2C)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H23Cl2N5O2S/c1-27-20(24-25-26-27)30-10-4-9-23-12-14-7-8-18(19(11-14)28-2)29-13-15-16(21)5-3-6-17(15)22/h3,5-8,11,23H,4,9-10,12-13H2,1-2H3
InChIKeyFZXPMQLYBVNQGF-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.38
Rot. Bonds11

About N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 4725205) has the molecular formula C20H23Cl2N5O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID4725205
Molecular FormulaC20H23Cl2N5O2S
Molecular Weight468.41 g/mol
Exact Mass467.09
IUPAC NameN-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1cc(CNCCCSc2nnnn2C)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H23Cl2N5O2S/c1-27-20(24-25-26-27)30-10-4-9-23-12-14-7-8-18(19(11-14)28-2)29-13-15-16(21)5-3-6-17(15)22/h3,5-8,11,23H,4,9-10,12-13H2,1-2H3
InChIKeyFZXPMQLYBVNQGF-UHFFFAOYSA-N
XLogP4.38
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.38
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-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66534882
N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4722402
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529114
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333307
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530317
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718796
N'-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215642
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529610
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17293841
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333695

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 4725205) is N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is COc1cc(CNCCCSc2nnnn2C)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is FZXPMQLYBVNQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O2S/c1-27-20(24-25-26-27)30-10-4-9-23-12-14-7-8-18(19(11-14)28-2)29-13-15-16(21)5-3-6-17(15)22/h3,5-8,11,23H,4,9-10,12-13H2,1-2H3.
What are the key properties of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 468.41 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 4725205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).