4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile

C26H30N4O — CID 118290829

IUPAC4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)N2CC(CNC3CC3c3ccccc3)C2)CC1
InChIInChI=1S/C26H30N4O/c27-19-26(22-9-5-2-6-10-22)11-13-29(14-12-26)25(31)30-17-20(18-30)16-28-24-15-23(24)21-7-3-1-4-8-21/h1-10,20,23-24,28H,11-18H2
InChIKeyMTLSCBAYCRXGHN-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.74
Rot. Bonds5

About 4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile

4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 118290829) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile
PubChem CID118290829
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)N2CC(CNC3CC3c3ccccc3)C2)CC1
InChIInChI=1S/C26H30N4O/c27-19-26(22-9-5-2-6-10-22)11-13-29(14-12-26)25(31)30-17-20(18-30)16-28-24-15-23(24)21-7-3-1-4-8-21/h1-10,20,23-24,28H,11-18H2
InChIKeyMTLSCBAYCRXGHN-UHFFFAOYSA-N
XLogP3.74
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile (CID 118290829) is 4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(C(=O)N2CC(CNC3CC3c3ccccc3)C2)CC1.
What is the InChIKey of 4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile?
The InChIKey is MTLSCBAYCRXGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c27-19-26(22-9-5-2-6-10-22)11-13-29(14-12-26)25(31)30-17-20(18-30)16-28-24-15-23(24)21-7-3-1-4-8-21/h1-10,20,23-24,28H,11-18H2.
What are the key properties of 4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile?
4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 414.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidine-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 118290829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).