2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C22H35N5O3 — CID 110059736

IUPAC2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccco1)NC1CCN(C(=O)C2CCCCC2)C1
InChIInChI=1S/C22H35N5O3/c1-26(2)20(28)15-24-22(23-12-10-19-9-6-14-30-19)25-18-11-13-27(16-18)21(29)17-7-4-3-5-8-17/h6,9,14,17-18H,3-5,7-8,10-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeySCLDEKPETIWPQH-UHFFFAOYSA-N
MW417.55 g/mol
LogP1.63
Rot. Bonds7

About 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110059736) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110059736
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Name2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccco1)NC1CCN(C(=O)C2CCCCC2)C1
InChIInChI=1S/C22H35N5O3/c1-26(2)20(28)15-24-22(23-12-10-19-9-6-14-30-19)25-18-11-13-27(16-18)21(29)17-7-4-3-5-8-17/h6,9,14,17-18H,3-5,7-8,10-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeySCLDEKPETIWPQH-UHFFFAOYSA-N
XLogP1.63
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.63
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'}

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Related Compounds

2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047329
1-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 110059938
2-[[[2-(furan-2-yl)ethylamino]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907088
2-[[[[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047575
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111354056
2-[[(cyclopent-3-en-1-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110059657
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047305
2-[[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058225
2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058669
2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110061382
2-[[[2-(furan-2-yl)ethylamino]-piperidin-1-ylmethylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053887
2-[[[2-(furan-2-yl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111907429

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110059736) is 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCc1ccco1)NC1CCN(C(=O)C2CCCCC2)C1.
What is the InChIKey of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is SCLDEKPETIWPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-26(2)20(28)15-24-22(23-12-10-19-9-6-14-30-19)25-18-11-13-27(16-18)21(29)17-7-4-3-5-8-17/h6,9,14,17-18H,3-5,7-8,10-13,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 417.55 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110059736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).