2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol

C29H35N5O — CID 90134316

IUPAC2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol
SMILESCCCN(CCC)Cc1cc(Cn2cnc(-c3ccc(Nc4ccnc(C)c4)cc3)c2)ccc1O
InChIInChI=1S/C29H35N5O/c1-4-14-33(15-5-2)19-25-17-23(6-11-29(25)35)18-34-20-28(31-21-34)24-7-9-26(10-8-24)32-27-12-13-30-22(3)16-27/h6-13,16-17,20-21,35H,4-5,14-15,18-19H2,1-3H3,(H,30,32)
InChIKeyUWHJSGQMWFTDFW-UHFFFAOYSA-N
MW469.63 g/mol
LogP6.37
Rot. Bonds11

About 2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol

2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol (PubChem CID 90134316) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol
PubChem CID90134316
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol
SMILESCCCN(CCC)Cc1cc(Cn2cnc(-c3ccc(Nc4ccnc(C)c4)cc3)c2)ccc1O
InChIInChI=1S/C29H35N5O/c1-4-14-33(15-5-2)19-25-17-23(6-11-29(25)35)18-34-20-28(31-21-34)24-7-9-26(10-8-24)32-27-12-13-30-22(3)16-27/h6-13,16-17,20-21,35H,4-5,14-15,18-19H2,1-3H3,(H,30,32)
InChIKeyUWHJSGQMWFTDFW-UHFFFAOYSA-N
XLogP6.37
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.37
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-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol?
The IUPAC name of 2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol (CID 90134316) is 2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol.
What is the SMILES notation for 2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol?
The canonical SMILES for 2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol is CCCN(CCC)Cc1cc(Cn2cnc(-c3ccc(Nc4ccnc(C)c4)cc3)c2)ccc1O.
What is the InChIKey of 2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol?
The InChIKey is UWHJSGQMWFTDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c1-4-14-33(15-5-2)19-25-17-23(6-11-29(25)35)18-34-20-28(31-21-34)24-7-9-26(10-8-24)32-27-12-13-30-22(3)16-27/h6-13,16-17,20-21,35H,4-5,14-15,18-19H2,1-3H3,(H,30,32).
What are the key properties of 2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol?
2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol has a molecular weight of 469.63 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dipropylamino)methyl]-4-[[4-[4-[(2-methyl-4-pyridinyl)amino]phenyl]imidazol-1-yl]methyl]phenol is sourced from PubChem (CID 90134316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).