1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol

C29H34N6O — CID 142959300

IUPAC1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol
SMILESOCc1ccccc1.[H]N=C1CC(c2ncccc2C)N(CCc2cnc[nH]2)C(c2ncccc2C)C1
InChIInChI=1S/C22H26N6.C7H8O/c1-15-5-3-8-25-21(15)19-11-17(23)12-20(22-16(2)6-4-9-26-22)28(19)10-7-18-13-24-14-27-18;8-6-7-4-2-1-3-5-7/h3-6,8-9,13-14,19-20,23H,7,10-12H2,1-2H3,(H,24,27);1-5,8H,6H2
InChIKeyKZOCAXGKLJVABV-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.14
Rot. Bonds6

About 1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol

1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol (PubChem CID 142959300) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol
PubChem CID142959300
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol
SMILESOCc1ccccc1.[H]N=C1CC(c2ncccc2C)N(CCc2cnc[nH]2)C(c2ncccc2C)C1
InChIInChI=1S/C22H26N6.C7H8O/c1-15-5-3-8-25-21(15)19-11-17(23)12-20(22-16(2)6-4-9-26-22)28(19)10-7-18-13-24-14-27-18;8-6-7-4-2-1-3-5-7/h3-6,8-9,13-14,19-20,23H,7,10-12H2,1-2H3,(H,24,27);1-5,8H,6H2
InChIKeyKZOCAXGKLJVABV-UHFFFAOYSA-N
XLogP5.14
TPSA101.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.14
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 1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol?
The IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol (CID 142959300) is 1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol.
What is the SMILES notation for 1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol?
The canonical SMILES for 1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol is OCc1ccccc1.[H]N=C1CC(c2ncccc2C)N(CCc2cnc[nH]2)C(c2ncccc2C)C1.
What is the InChIKey of 1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol?
The InChIKey is KZOCAXGKLJVABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6.C7H8O/c1-15-5-3-8-25-21(15)19-11-17(23)12-20(22-16(2)6-4-9-26-22)28(19)10-7-18-13-24-14-27-18;8-6-7-4-2-1-3-5-7/h3-6,8-9,13-14,19-20,23H,7,10-12H2,1-2H3,(H,24,27);1-5,8H,6H2.
What are the key properties of 1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol?
1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol has a molecular weight of 482.63 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-5-yl)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-4-imine;phenylmethanol is sourced from PubChem (CID 142959300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).