N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide

C25H28N4O2 — CID 174203756

IUPACN-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide
SMILESCOC1(C(=O)NC(C#N)Cc2ccc(-c3ccc(C#N)cc3)cc2)CN(CC(C)C)C1
InChIInChI=1S/C25H28N4O2/c1-18(2)15-29-16-25(17-29,31-3)24(30)28-23(14-27)12-19-4-8-21(9-5-19)22-10-6-20(13-26)7-11-22/h4-11,18,23H,12,15-17H2,1-3H3,(H,28,30)
InChIKeyYQTMDGDURGDAHU-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.13
Rot. Bonds8

About N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide

N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide (PubChem CID 174203756) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide
PubChem CID174203756
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide
SMILESCOC1(C(=O)NC(C#N)Cc2ccc(-c3ccc(C#N)cc3)cc2)CN(CC(C)C)C1
InChIInChI=1S/C25H28N4O2/c1-18(2)15-29-16-25(17-29,31-3)24(30)28-23(14-27)12-19-4-8-21(9-5-19)22-10-6-20(13-26)7-11-22/h4-11,18,23H,12,15-17H2,1-3H3,(H,28,30)
InChIKeyYQTMDGDURGDAHU-UHFFFAOYSA-N
XLogP3.13
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide?
The IUPAC name of N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide (CID 174203756) is N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide?
The canonical SMILES for N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide is COC1(C(=O)NC(C#N)Cc2ccc(-c3ccc(C#N)cc3)cc2)CN(CC(C)C)C1.
What is the InChIKey of N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide?
The InChIKey is YQTMDGDURGDAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18(2)15-29-16-25(17-29,31-3)24(30)28-23(14-27)12-19-4-8-21(9-5-19)22-10-6-20(13-26)7-11-22/h4-11,18,23H,12,15-17H2,1-3H3,(H,28,30).
What are the key properties of N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide?
N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-methoxy-1-(2-methylpropyl)azetidine-3-carboxamide is sourced from PubChem (CID 174203756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).