(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone

C21H32N6O — CID 143888787

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone
SMILES[H]/N=C(\C)c1ccc(N(C)C2CN(C(=O)N3CCCN(C4CCC4)CC3)C2)cn1
InChIInChI=1S/C21H32N6O/c1-16(22)20-8-7-18(13-23-20)24(2)19-14-27(15-19)21(28)26-10-4-9-25(11-12-26)17-5-3-6-17/h7-8,13,17,19,22H,3-6,9-12,14-15H2,1-2H3/b22-16+
InChIKeyQYISTRYYJRDKMS-CJLVFECKSA-N
MW384.53 g/mol
LogP2.27
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone (PubChem CID 143888787) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone
PubChem CID143888787
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone
SMILES[H]/N=C(\C)c1ccc(N(C)C2CN(C(=O)N3CCCN(C4CCC4)CC3)C2)cn1
InChIInChI=1S/C21H32N6O/c1-16(22)20-8-7-18(13-23-20)24(2)19-14-27(15-19)21(28)26-10-4-9-25(11-12-26)17-5-3-6-17/h7-8,13,17,19,22H,3-6,9-12,14-15H2,1-2H3/b22-16+
InChIKeyQYISTRYYJRDKMS-CJLVFECKSA-N
XLogP2.27
TPSA66.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-N-[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]-N-methylbenzamide
CID 58243374
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(5-methoxy-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 58243445
5-[cyclopentyl(methyl)amino]pyridine-2-carboxylic acid
CID 115490773
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(5-ethylpyrimidin-2-yl)oxyazetidin-1-yl]methanone
CID 58243453
N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide
CID 70219044
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(4-methylphenoxy)azetidin-1-yl]methanone;ethane
CID 143888790
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 58243416
1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-3-carboxamide
CID 67057849
CID 143888780
CID 143888780
[5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate
CID 175270953
4-[[1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidin-3-yl]oxymethyl]benzamide
CID 123148142
N-(4-chlorophenyl)-1-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-3-carboxamide
CID 67057839

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone (CID 143888787) is (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone is [H]/N=C(\C)c1ccc(N(C)C2CN(C(=O)N3CCCN(C4CCC4)CC3)C2)cn1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone?
The InChIKey is QYISTRYYJRDKMS-CJLVFECKSA-N. The full InChI is InChI=1S/C21H32N6O/c1-16(22)20-8-7-18(13-23-20)24(2)19-14-27(15-19)21(28)26-10-4-9-25(11-12-26)17-5-3-6-17/h7-8,13,17,19,22H,3-6,9-12,14-15H2,1-2H3/b22-16+.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone has a molecular weight of 384.53 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(6-ethanimidoyl-3-pyridinyl)-methylamino]azetidin-1-yl]methanone is sourced from PubChem (CID 143888787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).