2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide

C36H47Cl2N3O7S — CID 15981289

IUPAC2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide
SMILESCOCCCc1cc(CN(C(=O)C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCS(C)(=O)=O)n1
InChIInChI=1S/C36H47Cl2N3O7S/c1-25-18-32(37)35(33(38)19-25)48-16-15-46-31-11-7-26(8-12-31)20-28(23-39)36(42)41(30-9-10-30)24-27-21-29(6-4-13-45-2)40-34(22-27)47-14-5-17-49(3,43)44/h7-8,11-12,18-19,21-22,28,30H,4-6,9-10,13-17,20,23-24,39H2,1-3H3
InChIKeyGWNIMYLSVNRHOH-UHFFFAOYSA-N
MW736.76 g/mol
LogP5.86
Rot. Bonds21

About 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide

2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide (PubChem CID 15981289) has the molecular formula C36H47Cl2N3O7S and a molecular weight of 736.76 g/mol. Its IUPAC name is 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide
PubChem CID15981289
Molecular FormulaC36H47Cl2N3O7S
Molecular Weight736.76 g/mol
Exact Mass735.25
IUPAC Name2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide
SMILESCOCCCc1cc(CN(C(=O)C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCS(C)(=O)=O)n1
InChIInChI=1S/C36H47Cl2N3O7S/c1-25-18-32(37)35(33(38)19-25)48-16-15-46-31-11-7-26(8-12-31)20-28(23-39)36(42)41(30-9-10-30)24-27-21-29(6-4-13-45-2)40-34(22-27)47-14-5-17-49(3,43)44/h7-8,11-12,18-19,21-22,28,30H,4-6,9-10,13-17,20,23-24,39H2,1-3H3
InChIKeyGWNIMYLSVNRHOH-UHFFFAOYSA-N
XLogP5.86
TPSA130.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.76
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide?
The IUPAC name of 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide (CID 15981289) is 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide is COCCCc1cc(CN(C(=O)C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCS(C)(=O)=O)n1.
What is the InChIKey of 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide?
The InChIKey is GWNIMYLSVNRHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47Cl2N3O7S/c1-25-18-32(37)35(33(38)19-25)48-16-15-46-31-11-7-26(8-12-31)20-28(23-39)36(42)41(30-9-10-30)24-27-21-29(6-4-13-45-2)40-34(22-27)47-14-5-17-49(3,43)44/h7-8,11-12,18-19,21-22,28,30H,4-6,9-10,13-17,20,23-24,39H2,1-3H3.
What are the key properties of 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide?
2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide has a molecular weight of 736.76 g/mol, XLogP of 5.86, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]propanamide is sourced from PubChem (CID 15981289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).