[6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate

C18H18N6O2 — CID 138482761

IUPAC[6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESN#Cc1ccc(C2CN(c3cccc(COC(=O)N=C(N)N)n3)C2)cc1
InChIInChI=1S/C18H18N6O2/c19-8-12-4-6-13(7-5-12)14-9-24(10-14)16-3-1-2-15(22-16)11-26-18(25)23-17(20)21/h1-7,14H,9-11H2,(H4,20,21,23,25)
InChIKeyAHAUZEFQBOYIHJ-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.47
Rot. Bonds4

About [6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate

[6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 138482761) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is [6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID138482761
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name[6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESN#Cc1ccc(C2CN(c3cccc(COC(=O)N=C(N)N)n3)C2)cc1
InChIInChI=1S/C18H18N6O2/c19-8-12-4-6-13(7-5-12)14-9-24(10-14)16-3-1-2-15(22-16)11-26-18(25)23-17(20)21/h1-7,14H,9-11H2,(H4,20,21,23,25)
InChIKeyAHAUZEFQBOYIHJ-UHFFFAOYSA-N
XLogP1.47
TPSA130.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 138482761) is [6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate is N#Cc1ccc(C2CN(c3cccc(COC(=O)N=C(N)N)n3)C2)cc1.
What is the InChIKey of [6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is AHAUZEFQBOYIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c19-8-12-4-6-13(7-5-12)14-9-24(10-14)16-3-1-2-15(22-16)11-26-18(25)23-17(20)21/h1-7,14H,9-11H2,(H4,20,21,23,25).
What are the key properties of [6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 350.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(4-cyanophenyl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 138482761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).