2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine

C26H33N3O2 — CID 139535805

IUPAC2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine
SMILESCOCO[C@@H](c1ccc(C)cc1)C(C)Nc1ncccc1NCCc1ccc(C)cc1
InChIInChI=1S/C26H33N3O2/c1-19-7-11-22(12-8-19)15-17-27-24-6-5-16-28-26(24)29-21(3)25(31-18-30-4)23-13-9-20(2)10-14-23/h5-14,16,21,25,27H,15,17-18H2,1-4H3,(H,28,29)/t21?,25-/m1/s1
InChIKeyVSXCENZJHIVMOG-UIDYPRJRSA-N
MW419.57 g/mol
LogP5.52
Rot. Bonds11

About 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine

2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine (PubChem CID 139535805) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine
PubChem CID139535805
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine
SMILESCOCO[C@@H](c1ccc(C)cc1)C(C)Nc1ncccc1NCCc1ccc(C)cc1
InChIInChI=1S/C26H33N3O2/c1-19-7-11-22(12-8-19)15-17-27-24-6-5-16-28-26(24)29-21(3)25(31-18-30-4)23-13-9-20(2)10-14-23/h5-14,16,21,25,27H,15,17-18H2,1-4H3,(H,28,29)/t21?,25-/m1/s1
InChIKeyVSXCENZJHIVMOG-UIDYPRJRSA-N
XLogP5.52
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine?
The IUPAC name of 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine (CID 139535805) is 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine?
The canonical SMILES for 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine is COCO[C@@H](c1ccc(C)cc1)C(C)Nc1ncccc1NCCc1ccc(C)cc1.
What is the InChIKey of 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine?
The InChIKey is VSXCENZJHIVMOG-UIDYPRJRSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-19-7-11-22(12-8-19)15-17-27-24-6-5-16-28-26(24)29-21(3)25(31-18-30-4)23-13-9-20(2)10-14-23/h5-14,16,21,25,27H,15,17-18H2,1-4H3,(H,28,29)/t21?,25-/m1/s1.
What are the key properties of 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine?
2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine has a molecular weight of 419.57 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine is sourced from PubChem (CID 139535805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).