2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C20H30ClN5O2 — CID 111917085

IUPAC2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C20H30ClN5O2/c1-14(2)11-22-20(23-12-19(27)25(3)4)24-16-8-9-26(13-16)17-10-15(21)6-7-18(17)28-5/h6-7,10,16H,1,8-9,11-13H2,2-5H3,(H2,22,23,24)
InChIKeyHCENIKBSQLIMSJ-UHFFFAOYSA-N
MW407.95 g/mol
LogP2.13
Rot. Bonds7

About 2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111917085) has the molecular formula C20H30ClN5O2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111917085
Molecular FormulaC20H30ClN5O2
Molecular Weight407.95 g/mol
Exact Mass407.21
IUPAC Name2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C20H30ClN5O2/c1-14(2)11-22-20(23-12-19(27)25(3)4)24-16-8-9-26(13-16)17-10-15(21)6-7-18(17)28-5/h6-7,10,16H,1,8-9,11-13H2,2-5H3,(H2,22,23,24)
InChIKeyHCENIKBSQLIMSJ-UHFFFAOYSA-N
XLogP2.13
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 52.13
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150404
2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049345
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045282
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2,3-diethylguanidine
CID 110927886
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038844
2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110046433
N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111917561
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111917369
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyclopropylmethylamino)acetamide
CID 119873197
3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide
CID 111917398
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
CID 111917397

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111917085) is 2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=C(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is HCENIKBSQLIMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O2/c1-14(2)11-22-20(23-12-19(27)25(3)4)24-16-8-9-26(13-16)17-10-15(21)6-7-18(17)28-5/h6-7,10,16H,1,8-9,11-13H2,2-5H3,(H2,22,23,24).
What are the key properties of 2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 407.95 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111917085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).