2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol

C27H32N4O2 — CID 90134262

IUPAC2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol
SMILESCCCN(CCC)Cc1cc(Cc2nc3ccc(Nc4ccnc(C)c4)cc3o2)ccc1O
InChIInChI=1S/C27H32N4O2/c1-4-12-31(13-5-2)18-21-15-20(6-9-25(21)32)16-27-30-24-8-7-22(17-26(24)33-27)29-23-10-11-28-19(3)14-23/h6-11,14-15,17,32H,4-5,12-13,16,18H2,1-3H3,(H,28,29)
InChIKeyKJMOREDBBMHPIF-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.19
Rot. Bonds10

About 2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol

2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol (PubChem CID 90134262) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol.

Molecular Properties

Compound Name2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol
PubChem CID90134262
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol
SMILESCCCN(CCC)Cc1cc(Cc2nc3ccc(Nc4ccnc(C)c4)cc3o2)ccc1O
InChIInChI=1S/C27H32N4O2/c1-4-12-31(13-5-2)18-21-15-20(6-9-25(21)32)16-27-30-24-8-7-22(17-26(24)33-27)29-23-10-11-28-19(3)14-23/h6-11,14-15,17,32H,4-5,12-13,16,18H2,1-3H3,(H,28,29)
InChIKeyKJMOREDBBMHPIF-UHFFFAOYSA-N
XLogP6.19
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol?
The IUPAC name of 2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol (CID 90134262) is 2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol.
What is the SMILES notation for 2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol?
The canonical SMILES for 2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol is CCCN(CCC)Cc1cc(Cc2nc3ccc(Nc4ccnc(C)c4)cc3o2)ccc1O.
What is the InChIKey of 2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol?
The InChIKey is KJMOREDBBMHPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-4-12-31(13-5-2)18-21-15-20(6-9-25(21)32)16-27-30-24-8-7-22(17-26(24)33-27)29-23-10-11-28-19(3)14-23/h6-11,14-15,17,32H,4-5,12-13,16,18H2,1-3H3,(H,28,29).
What are the key properties of 2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol?
2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol has a molecular weight of 444.58 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dipropylamino)methyl]-4-[[6-[(2-methyl-4-pyridinyl)amino]-1,3-benzoxazol-2-yl]methyl]phenol is sourced from PubChem (CID 90134262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).