2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide

C18H33N5O2 — CID 110047520

IUPAC2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2CCCCC2)C1
InChIInChI=1S/C18H33N5O2/c1-4-16(24)23-11-10-15(13-23)21-18(19-12-17(25)22(2)3)20-14-8-6-5-7-9-14/h14-15H,4-13H2,1-3H3,(H2,19,20,21)
InChIKeyORRYHAUKIOAQQV-UHFFFAOYSA-N
MW351.50 g/mol
LogP0.95
Rot. Bonds5

About 2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide

2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110047520) has the molecular formula C18H33N5O2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110047520
Molecular FormulaC18H33N5O2
Molecular Weight351.50 g/mol
Exact Mass351.26
IUPAC Name2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2CCCCC2)C1
InChIInChI=1S/C18H33N5O2/c1-4-16(24)23-11-10-15(13-23)21-18(19-12-17(25)22(2)3)20-14-8-6-5-7-9-14/h14-15H,4-13H2,1-3H3,(H2,19,20,21)
InChIKeyORRYHAUKIOAQQV-UHFFFAOYSA-N
XLogP0.95
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047305
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide
CID 110047540
2-[[(cyclohexylamino)-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041658
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110047505
2-[[(cyclohexylamino)-(cyclopent-3-en-1-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047214
2-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 110040110
2-[[(cyclohexylamino)-[3-(diethylamino)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110039087
1-cyclohexyl-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059883
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040430

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide (CID 110047520) is 2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide is CCC(=O)N1CCC(N/C(=N\CC(=O)N(C)C)NC2CCCCC2)C1.
What is the InChIKey of 2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is ORRYHAUKIOAQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2/c1-4-16(24)23-11-10-15(13-23)21-18(19-12-17(25)22(2)3)20-14-8-6-5-7-9-14/h14-15H,4-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 351.50 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110047520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).