2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide

C23H37N5O2 — CID 110046433

IUPAC2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccccc1N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCCC2)C1
InChIInChI=1S/C23H37N5O2/c1-27(2)22(29)16-25-23(24-15-18-9-5-4-6-10-18)26-19-13-14-28(17-19)20-11-7-8-12-21(20)30-3/h7-8,11-12,18-19H,4-6,9-10,13-17H2,1-3H3,(H2,24,25,26)
InChIKeyVHZQEPGXENEJCI-UHFFFAOYSA-N
MW415.58 g/mol
LogP2.48
Rot. Bonds7

About 2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110046433) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110046433
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccccc1N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCCC2)C1
InChIInChI=1S/C23H37N5O2/c1-27(2)22(29)16-25-23(24-15-18-9-5-4-6-10-18)26-19-13-14-28(17-19)20-11-7-8-12-21(20)30-3/h7-8,11-12,18-19H,4-6,9-10,13-17H2,1-3H3,(H2,24,25,26)
InChIKeyVHZQEPGXENEJCI-UHFFFAOYSA-N
XLogP2.48
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.48
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-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046410
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046429
2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039155
2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111921402
2-[[(cyclopentylamino)-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110037277
2-[[(cyclohexylmethylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111861499
2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111917085
2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041328
2-[[(cyclopentylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111841832
2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041174
2-[[[[1-(2-fluorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049272
2-cyclohexyl-N-[1-(2-methoxyphenyl)piperidin-3-yl]acetamide
CID 86965524

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 110046433) is 2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide is COc1ccccc1N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCCC2)C1.
What is the InChIKey of 2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is VHZQEPGXENEJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-27(2)22(29)16-25-23(24-15-18-9-5-4-6-10-18)26-19-13-14-28(17-19)20-11-7-8-12-21(20)30-3/h7-8,11-12,18-19H,4-6,9-10,13-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 415.58 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110046433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).