pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate

C25H25N3O3 — CID 151907426

IUPACpyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)Oc1cccnc1)c1ccc(-c2ccc(OCCCC#N)cc2)cc1
InChIInChI=1S/C25H25N3O3/c1-25(2,28-24(29)31-23-6-5-16-27-18-23)21-11-7-19(8-12-21)20-9-13-22(14-10-20)30-17-4-3-15-26/h5-14,16,18H,3-4,17H2,1-2H3,(H,28,29)
InChIKeySUAQAFUXOISHCI-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.45
Rot. Bonds8

About pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate

pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate (PubChem CID 151907426) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate
PubChem CID151907426
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Namepyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)Oc1cccnc1)c1ccc(-c2ccc(OCCCC#N)cc2)cc1
InChIInChI=1S/C25H25N3O3/c1-25(2,28-24(29)31-23-6-5-16-27-18-23)21-11-7-19(8-12-21)20-9-13-22(14-10-20)30-17-4-3-15-26/h5-14,16,18H,3-4,17H2,1-2H3,(H,28,29)
InChIKeySUAQAFUXOISHCI-UHFFFAOYSA-N
XLogP5.45
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate?
The IUPAC name of pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate (CID 151907426) is pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate is CC(C)(NC(=O)Oc1cccnc1)c1ccc(-c2ccc(OCCCC#N)cc2)cc1.
What is the InChIKey of pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate?
The InChIKey is SUAQAFUXOISHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-25(2,28-24(29)31-23-6-5-16-27-18-23)21-11-7-19(8-12-21)20-9-13-22(14-10-20)30-17-4-3-15-26/h5-14,16,18H,3-4,17H2,1-2H3,(H,28,29).
What are the key properties of pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate?
pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl N-[2-[4-[4-(3-cyanopropoxy)phenyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 151907426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).