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

C20H23Cl2N5O2S — CID 4725145

IUPACN-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1cccc(CNCCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2N5O2S/c1-27-20(24-25-26-27)30-10-4-9-23-12-14-5-3-6-18(28-2)19(14)29-13-15-7-8-16(21)11-17(15)22/h3,5-8,11,23H,4,9-10,12-13H2,1-2H3
InChIKeyHLEZZPOIQSRVRC-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.38
Rot. Bonds11

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

N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 4725145) has the molecular formula C20H23Cl2N5O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID4725145
Molecular FormulaC20H23Cl2N5O2S
Molecular Weight468.41 g/mol
Exact Mass467.09
IUPAC NameN-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1cccc(CNCCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2N5O2S/c1-27-20(24-25-26-27)30-10-4-9-23-12-14-5-3-6-18(28-2)19(14)29-13-15-7-8-16(21)11-17(15)22/h3,5-8,11,23H,4,9-10,12-13H2,1-2H3
InChIKeyHLEZZPOIQSRVRC-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-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333695
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725132
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529610
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718131
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725189
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485966
2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide
CID 17053377
2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17053376
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530317
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212634
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292632

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 4725145) is N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is COc1cccc(CNCCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is HLEZZPOIQSRVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O2S/c1-27-20(24-25-26-27)30-10-4-9-23-12-14-5-3-6-18(28-2)19(14)29-13-15-7-8-16(21)11-17(15)22/h3,5-8,11,23H,4,9-10,12-13H2,1-2H3.
What are the key properties of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[2-[(2,4-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-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 4725145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).