N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine

C16H22ClN5O2 — CID 66541849

IUPACN-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine
SMILESC=CCn1nnnc1NCc1cc(OCC)c(OC(C)C)cc1Cl
InChIInChI=1S/C16H22ClN5O2/c1-5-7-22-16(19-20-21-22)18-10-12-8-14(23-6-2)15(9-13(12)17)24-11(3)4/h5,8-9,11H,1,6-7,10H2,2-4H3,(H,18,19,21)
InChIKeyXIXLVHFUDMTPTA-UHFFFAOYSA-N
MW351.84 g/mol
LogP3.31
Rot. Bonds9

About N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine

N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine (PubChem CID 66541849) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine
PubChem CID66541849
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC NameN-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine
SMILESC=CCn1nnnc1NCc1cc(OCC)c(OC(C)C)cc1Cl
InChIInChI=1S/C16H22ClN5O2/c1-5-7-22-16(19-20-21-22)18-10-12-8-14(23-6-2)15(9-13(12)17)24-11(3)4/h5,8-9,11H,1,6-7,10H2,2-4H3,(H,18,19,21)
InChIKeyXIXLVHFUDMTPTA-UHFFFAOYSA-N
XLogP3.31
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine?
The IUPAC name of N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine (CID 66541849) is N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine.
What is the SMILES notation for N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine?
The canonical SMILES for N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine is C=CCn1nnnc1NCc1cc(OCC)c(OC(C)C)cc1Cl.
What is the InChIKey of N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine?
The InChIKey is XIXLVHFUDMTPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-5-7-22-16(19-20-21-22)18-10-12-8-14(23-6-2)15(9-13(12)17)24-11(3)4/h5,8-9,11H,1,6-7,10H2,2-4H3,(H,18,19,21).
What are the key properties of N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine?
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine has a molecular weight of 351.84 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-prop-2-enyltetrazol-5-amine is sourced from PubChem (CID 66541849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).