1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine

C21H24Cl2FN5O2 — CID 66540920

IUPAC1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(OCC)c(OCc2ccc(F)cc2Cl)cc1Cl
InChIInChI=1S/C21H24Cl2FN5O2/c1-3-5-8-29-21(26-27-28-29)25-12-15-9-19(30-4-2)20(11-18(15)23)31-13-14-6-7-16(24)10-17(14)22/h6-7,9-11H,3-5,8,12-13H2,1-2H3,(H,25,26,28)
InChIKeyXJSIXDISZDIQLE-UHFFFAOYSA-N
MW468.36 g/mol
LogP5.51
Rot. Bonds11

About 1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine

1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine (PubChem CID 66540920) has the molecular formula C21H24Cl2FN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine.

Molecular Properties

Compound Name1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine
PubChem CID66540920
Molecular FormulaC21H24Cl2FN5O2
Molecular Weight468.36 g/mol
Exact Mass467.13
IUPAC Name1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(OCC)c(OCc2ccc(F)cc2Cl)cc1Cl
InChIInChI=1S/C21H24Cl2FN5O2/c1-3-5-8-29-21(26-27-28-29)25-12-15-9-19(30-4-2)20(11-18(15)23)31-13-14-6-7-16(24)10-17(14)22/h6-7,9-11H,3-5,8,12-13H2,1-2H3,(H,25,26,28)
InChIKeyXJSIXDISZDIQLE-UHFFFAOYSA-N
XLogP5.51
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine with MolForge

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Related Compounds

N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 66541744
1-butyl-N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]tetrazol-5-amine
CID 66540970
1-butyl-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]tetrazol-5-amine
CID 4725635
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-methyltetrazol-5-amine
CID 66540383
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 4725617
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine
CID 66540944
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
CID 66542108
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine
CID 66541765
3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66540683
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 66531623
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540484
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
CID 66542061

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine?
The IUPAC name of 1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine (CID 66540920) is 1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine.
What is the SMILES notation for 1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine?
The canonical SMILES for 1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine is CCCCn1nnnc1NCc1cc(OCC)c(OCc2ccc(F)cc2Cl)cc1Cl.
What is the InChIKey of 1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine?
The InChIKey is XJSIXDISZDIQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2FN5O2/c1-3-5-8-29-21(26-27-28-29)25-12-15-9-19(30-4-2)20(11-18(15)23)31-13-14-6-7-16(24)10-17(14)22/h6-7,9-11H,3-5,8,12-13H2,1-2H3,(H,25,26,28).
What are the key properties of 1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine?
1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine has a molecular weight of 468.36 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 66540920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).