4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine

C23H27N5O — CID 138746917

IUPAC4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine
SMILES[H]/N=C/c1nc(-c2cccnc2OCC)cc(NCc2ccccc2)c1NC(C)C
InChIInChI=1S/C23H27N5O/c1-4-29-23-18(11-8-12-25-23)19-13-20(26-15-17-9-6-5-7-10-17)22(27-16(2)3)21(14-24)28-19/h5-14,16,24,27H,4,15H2,1-3H3,(H,26,28)/b24-14+
InChIKeyLIQGIDGFAWHICN-ZVHZXABRSA-N
MW389.50 g/mol
LogP4.97
Rot. Bonds9

About 4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine

4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine (PubChem CID 138746917) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine
PubChem CID138746917
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine
SMILES[H]/N=C/c1nc(-c2cccnc2OCC)cc(NCc2ccccc2)c1NC(C)C
InChIInChI=1S/C23H27N5O/c1-4-29-23-18(11-8-12-25-23)19-13-20(26-15-17-9-6-5-7-10-17)22(27-16(2)3)21(14-24)28-19/h5-14,16,24,27H,4,15H2,1-3H3,(H,26,28)/b24-14+
InChIKeyLIQGIDGFAWHICN-ZVHZXABRSA-N
XLogP4.97
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine?
The IUPAC name of 4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine (CID 138746917) is 4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine.
What is the SMILES notation for 4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine?
The canonical SMILES for 4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine is [H]/N=C/c1nc(-c2cccnc2OCC)cc(NCc2ccccc2)c1NC(C)C.
What is the InChIKey of 4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine?
The InChIKey is LIQGIDGFAWHICN-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H27N5O/c1-4-29-23-18(11-8-12-25-23)19-13-20(26-15-17-9-6-5-7-10-17)22(27-16(2)3)21(14-24)28-19/h5-14,16,24,27H,4,15H2,1-3H3,(H,26,28)/b24-14+.
What are the key properties of 4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine?
4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine has a molecular weight of 389.50 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine is sourced from PubChem (CID 138746917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).