12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide

C37H47N5O2 — CID 21137335

IUPAC12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide
SMILESNCCCCCCCCCCCC(=O)Nc1ccccc1C(Nc1ccccn1)C(c1ccccn1)C(O)c1ccccc1
InChIInChI=1S/C37H47N5O2/c38-26-16-7-5-3-1-2-4-6-11-25-34(43)41-31-22-13-12-21-30(31)36(42-33-24-15-18-28-40-33)35(32-23-14-17-27-39-32)37(44)29-19-9-8-10-20-29/h8-10,12-15,17-24,27-28,35-37,44H,1-7,11,16,25-26,38H2,(H,40,42)(H,41,43)
InChIKeyCMFMENUNEACTLE-UHFFFAOYSA-N
MW593.82 g/mol
LogP7.95
Rot. Bonds19

About 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide

12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide (PubChem CID 21137335) has the molecular formula C37H47N5O2 and a molecular weight of 593.82 g/mol. Its IUPAC name is 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide.

Molecular Properties

Compound Name12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide
PubChem CID21137335
Molecular FormulaC37H47N5O2
Molecular Weight593.82 g/mol
Exact Mass593.37
IUPAC Name12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide
SMILESNCCCCCCCCCCCC(=O)Nc1ccccc1C(Nc1ccccn1)C(c1ccccn1)C(O)c1ccccc1
InChIInChI=1S/C37H47N5O2/c38-26-16-7-5-3-1-2-4-6-11-25-34(43)41-31-22-13-12-21-30(31)36(42-33-24-15-18-28-40-33)35(32-23-14-17-27-39-32)37(44)29-19-9-8-10-20-29/h8-10,12-15,17-24,27-28,35-37,44H,1-7,11,16,25-26,38H2,(H,40,42)(H,41,43)
InChIKeyCMFMENUNEACTLE-UHFFFAOYSA-N
XLogP7.95
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.82
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide?
The IUPAC name of 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide (CID 21137335) is 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide.
What is the SMILES notation for 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide?
The canonical SMILES for 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide is NCCCCCCCCCCCC(=O)Nc1ccccc1C(Nc1ccccn1)C(c1ccccn1)C(O)c1ccccc1.
What is the InChIKey of 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide?
The InChIKey is CMFMENUNEACTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O2/c38-26-16-7-5-3-1-2-4-6-11-25-34(43)41-31-22-13-12-21-30(31)36(42-33-24-15-18-28-40-33)35(32-23-14-17-27-39-32)37(44)29-19-9-8-10-20-29/h8-10,12-15,17-24,27-28,35-37,44H,1-7,11,16,25-26,38H2,(H,40,42)(H,41,43).
What are the key properties of 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide?
12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide has a molecular weight of 593.82 g/mol, XLogP of 7.95, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]dodecanamide is sourced from PubChem (CID 21137335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).