N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C20H24ClN5O2S — CID 66529114

IUPACN-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1cc(CNCCCSc2nnnn2C)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C20H24ClN5O2S/c1-26-20(23-24-25-26)29-10-6-9-22-13-16-11-18(27-2)19(12-17(16)21)28-14-15-7-4-3-5-8-15/h3-5,7-8,11-12,22H,6,9-10,13-14H2,1-2H3
InChIKeyNBOUGCUNICCDMN-UHFFFAOYSA-N
MW433.97 g/mol
LogP3.72
Rot. Bonds11

About N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 66529114) has the molecular formula C20H24ClN5O2S and a molecular weight of 433.97 g/mol. Its IUPAC name is N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID66529114
Molecular FormulaC20H24ClN5O2S
Molecular Weight433.97 g/mol
Exact Mass433.13
IUPAC NameN-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1cc(CNCCCSc2nnnn2C)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C20H24ClN5O2S/c1-26-20(23-24-25-26)29-10-6-9-22-13-16-11-18(27-2)19(12-17(16)21)28-14-15-7-4-3-5-8-15/h3-5,7-8,11-12,22H,6,9-10,13-14H2,1-2H3
InChIKeyNBOUGCUNICCDMN-UHFFFAOYSA-N
XLogP3.72
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 53.72
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-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine 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-4,5-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530317
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529610
N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66529335
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530630
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530316
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529636
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725205
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725132
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485966
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333695
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530014

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 66529114) is N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is COc1cc(CNCCCSc2nnnn2C)c(Cl)cc1OCc1ccccc1.
What is the InChIKey of N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is NBOUGCUNICCDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2S/c1-26-20(23-24-25-26)29-10-6-9-22-13-16-11-18(27-2)19(12-17(16)21)28-14-15-7-4-3-5-8-15/h3-5,7-8,11-12,22H,6,9-10,13-14H2,1-2H3.
What are the key properties of N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 433.97 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 66529114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).