2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide

C23H35N5O3 — CID 110045255

IUPAC2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCC1CCCCC1N/C(=N/CC(=O)N(C)C)NCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C23H35N5O3/c1-14-6-4-5-7-17(14)26-23(25-13-18(29)27(2)3)24-10-11-28-21(30)19-15-8-9-16(12-15)20(19)22(28)31/h8-9,14-17,19-20H,4-7,10-13H2,1-3H3,(H2,24,25,26)
InChIKeyFNTZDOXQFDRLAB-UHFFFAOYSA-N
MW429.57 g/mol
LogP1.00
Rot. Bonds6

About 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110045255) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110045255
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCC1CCCCC1N/C(=N/CC(=O)N(C)C)NCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C23H35N5O3/c1-14-6-4-5-7-17(14)26-23(25-13-18(29)27(2)3)24-10-11-28-21(30)19-15-8-9-16(12-15)20(19)22(28)31/h8-9,14-17,19-20H,4-7,10-13H2,1-3H3,(H2,24,25,26)
InChIKeyFNTZDOXQFDRLAB-UHFFFAOYSA-N
XLogP1.00
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110045225
2-[[butylamino-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045218
2-[[(butan-2-ylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045256
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111769730
2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045217
N,N-dimethyl-2-[[(3-methylbutylamino)-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111494855
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111841975
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(6-methylsulfanylhexylamino)methylidene]amino]acetamide;hydroiodide
CID 110033792
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-dimethylpropanamide
CID 98423828
N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide
CID 111841998
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]acetamide
CID 110036209
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(thian-3-ylamino)methylidene]amino]acetamide
CID 110042657

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide (CID 110045255) is 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide is CC1CCCCC1N/C(=N/CC(=O)N(C)C)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is FNTZDOXQFDRLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-14-6-4-5-7-17(14)26-23(25-13-18(29)27(2)3)24-10-11-28-21(30)19-15-8-9-16(12-15)20(19)22(28)31/h8-9,14-17,19-20H,4-7,10-13H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 429.57 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).