2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol

C27H32N4O3 — CID 70418628

IUPAC2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol
SMILESCc1cc(NCCN2CCC(O)CC2C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(C)n1
InChIInChI=1S/C27H32N4O3/c1-19-17-24(27(31(33)34)20(2)29-19)28-14-16-30-15-13-23(32)18-25(30)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17,23,25-26,32H,13-16,18H2,1-2H3,(H,28,29)
InChIKeyQREUEAXIVXZMJP-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.68
Rot. Bonds8

About 2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol

2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol (PubChem CID 70418628) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol
PubChem CID70418628
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol
SMILESCc1cc(NCCN2CCC(O)CC2C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(C)n1
InChIInChI=1S/C27H32N4O3/c1-19-17-24(27(31(33)34)20(2)29-19)28-14-16-30-15-13-23(32)18-25(30)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17,23,25-26,32H,13-16,18H2,1-2H3,(H,28,29)
InChIKeyQREUEAXIVXZMJP-UHFFFAOYSA-N
XLogP4.68
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol?
The IUPAC name of 2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol (CID 70418628) is 2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol.
What is the SMILES notation for 2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol?
The canonical SMILES for 2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol is Cc1cc(NCCN2CCC(O)CC2C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(C)n1.
What is the InChIKey of 2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol?
The InChIKey is QREUEAXIVXZMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-19-17-24(27(31(33)34)20(2)29-19)28-14-16-30-15-13-23(32)18-25(30)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17,23,25-26,32H,13-16,18H2,1-2H3,(H,28,29).
What are the key properties of 2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol?
2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol has a molecular weight of 460.58 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-1-[2-[(2,6-dimethyl-3-nitro-4-pyridinyl)amino]ethyl]piperidin-4-ol is sourced from PubChem (CID 70418628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).