2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C24H39N5O3 — CID 111907349

IUPAC2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1cccc(C(CN/C(=N/CC(=O)N(C)C)NCC2CCCCO2)N2CCCC2)c1
InChIInChI=1S/C24H39N5O3/c1-28(2)23(30)18-27-24(25-16-21-10-4-7-14-32-21)26-17-22(29-12-5-6-13-29)19-9-8-11-20(15-19)31-3/h8-9,11,15,21-22H,4-7,10,12-14,16-18H2,1-3H3,(H2,25,26,27)
InChIKeyWAGXRZJQBXUQAQ-UHFFFAOYSA-N
MW445.61 g/mol
LogP2.02
Rot. Bonds9

About 2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111907349) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111907349
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Name2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1cccc(C(CN/C(=N/CC(=O)N(C)C)NCC2CCCCO2)N2CCCC2)c1
InChIInChI=1S/C24H39N5O3/c1-28(2)23(30)18-27-24(25-16-21-10-4-7-14-32-21)26-17-22(29-12-5-6-13-29)19-9-8-11-20(15-19)31-3/h8-9,11,15,21-22H,4-7,10,12-14,16-18H2,1-3H3,(H2,25,26,27)
InChIKeyWAGXRZJQBXUQAQ-UHFFFAOYSA-N
XLogP2.02
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(cyclopentylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111841932
2-[[(cyclohexylamino)-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111347163
N,N-dimethyl-2-[[(2-methylpropylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 111777829
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
CID 111907133
N,N-dimethyl-2-[[[(2-methyl-2-phenylpropyl)amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110035855
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137005
2-[[[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111291801
2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044777
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
2-[[(cyclopentylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841779
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110040963
N,N-dimethyl-2-[[(1-naphthalen-2-ylethylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110037914

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111907349) is 2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is COc1cccc(C(CN/C(=N/CC(=O)N(C)C)NCC2CCCCO2)N2CCCC2)c1.
What is the InChIKey of 2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is WAGXRZJQBXUQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-28(2)23(30)18-27-24(25-16-21-10-4-7-14-32-21)26-17-22(29-12-5-6-13-29)19-9-8-11-20(15-19)31-3/h8-9,11,15,21-22H,4-7,10,12-14,16-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 445.61 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111907349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).