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

C18H26N6O3 — CID 146028282

IUPAC[6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(=O)N1CCC(C2CN(c3cccc(COC(=O)N=C(N)N)n3)C2)CC1
InChIInChI=1S/C18H26N6O3/c1-12(25)23-7-5-13(6-8-23)14-9-24(10-14)16-4-2-3-15(21-16)11-27-18(26)22-17(19)20/h2-4,13-14H,5-11H2,1H3,(H4,19,20,22,26)
InChIKeyKFYULUVAHLBUKI-UHFFFAOYSA-N
MW374.45 g/mol
LogP0.69
Rot. Bonds4

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

[6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028282) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is [6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028282
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name[6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(=O)N1CCC(C2CN(c3cccc(COC(=O)N=C(N)N)n3)C2)CC1
InChIInChI=1S/C18H26N6O3/c1-12(25)23-7-5-13(6-8-23)14-9-24(10-14)16-4-2-3-15(21-16)11-27-18(26)22-17(19)20/h2-4,13-14H,5-11H2,1H3,(H4,19,20,22,26)
InChIKeyKFYULUVAHLBUKI-UHFFFAOYSA-N
XLogP0.69
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.69
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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Related Compounds

CID 89487855
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CID 23109071
CID 23109071
CID 24763032
CID 24763032
CID 59665299
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CID 67035089
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CID 69072738
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CID 69241385

Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028282) is [6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate is CC(=O)N1CCC(C2CN(c3cccc(COC(=O)N=C(N)N)n3)C2)CC1.
What is the InChIKey of [6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is KFYULUVAHLBUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-12(25)23-7-5-13(6-8-23)14-9-24(10-14)16-4-2-3-15(21-16)11-27-18(26)22-17(19)20/h2-4,13-14H,5-11H2,1H3,(H4,19,20,22,26).
What are the key properties of [6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 374.45 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-2-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).