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

C21H29N5O2S — CID 110046429

IUPAC2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccccc1N1CCC(N/C(=N/CC(=O)N(C)C)NCc2cccs2)C1
InChIInChI=1S/C21H29N5O2S/c1-25(2)20(27)14-23-21(22-13-17-7-6-12-29-17)24-16-10-11-26(15-16)18-8-4-5-9-19(18)28-3/h4-9,12,16H,10-11,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyUNGFSNGQCRXBDU-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.16
Rot. Bonds7

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

2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110046429) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110046429
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccccc1N1CCC(N/C(=N/CC(=O)N(C)C)NCc2cccs2)C1
InChIInChI=1S/C21H29N5O2S/c1-25(2)20(27)14-23-21(22-13-17-7-6-12-29-17)24-16-10-11-26(15-16)18-8-4-5-9-19(18)28-3/h4-9,12,16H,10-11,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyUNGFSNGQCRXBDU-UHFFFAOYSA-N
XLogP2.16
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.16
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-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110046433
N,N-dimethyl-2-[[[(1-pyridin-2-ylpyrrolidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110049030
N,N-dimethyl-2-[[[(1-phenylpiperidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041497
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046410
2-[[[(1-acetylpiperidin-4-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133403
N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040953
N,N-dimethyl-2-[[[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041551
N,N-dimethyl-2-[[[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040544
N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110039506
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111357403
2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111921402
2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046735

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110046429) is 2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is COc1ccccc1N1CCC(N/C(=N/CC(=O)N(C)C)NCc2cccs2)C1.
What is the InChIKey of 2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is UNGFSNGQCRXBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-25(2)20(27)14-23-21(22-13-17-7-6-12-29-17)24-16-10-11-26(15-16)18-8-4-5-9-19(18)28-3/h4-9,12,16H,10-11,13-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 415.56 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110046429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).