N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

C21H26ClN5O2S — CID 66532248

IUPACN-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCCCOc1cc(Cl)c(CNCCSc2nnnn2-c2ccccc2)cc1OCC
InChIInChI=1S/C21H26ClN5O2S/c1-3-11-29-20-14-18(22)16(13-19(20)28-4-2)15-23-10-12-30-21-24-25-26-27(21)17-8-6-5-7-9-17/h5-9,13-14,23H,3-4,10-12,15H2,1-2H3
InChIKeyGCCDBXGUWIVPFV-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.39
Rot. Bonds12

About N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (PubChem CID 66532248) has the molecular formula C21H26ClN5O2S and a molecular weight of 447.99 g/mol. Its IUPAC name is N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
PubChem CID66532248
Molecular FormulaC21H26ClN5O2S
Molecular Weight447.99 g/mol
Exact Mass447.15
IUPAC NameN-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCCCOc1cc(Cl)c(CNCCSc2nnnn2-c2ccccc2)cc1OCC
InChIInChI=1S/C21H26ClN5O2S/c1-3-11-29-20-14-18(22)16(13-19(20)28-4-2)15-23-10-12-30-21-24-25-26-27(21)17-8-6-5-7-9-17/h5-9,13-14,23H,3-4,10-12,15H2,1-2H3
InChIKeyGCCDBXGUWIVPFV-UHFFFAOYSA-N
XLogP4.39
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66531543
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530630
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66531637
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66531992
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530316
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333312
N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 29222530
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529636
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66531779
2-[2-chloro-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4724748
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (CID 66532248) is N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is CCCOc1cc(Cl)c(CNCCSc2nnnn2-c2ccccc2)cc1OCC.
What is the InChIKey of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is GCCDBXGUWIVPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2S/c1-3-11-29-20-14-18(22)16(13-19(20)28-4-2)15-23-10-12-30-21-24-25-26-27(21)17-8-6-5-7-9-17/h5-9,13-14,23H,3-4,10-12,15H2,1-2H3.
What are the key properties of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 447.99 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 66532248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).