2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H31ClIN5O2 — CID 110043272

IUPAC2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCO1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C20H30ClN5O2.HI/c1-25(2)19(27)13-23-20(22-12-18-7-4-10-28-18)24-16-8-9-26(14-16)17-6-3-5-15(21)11-17;/h3,5-6,11,16,18H,4,7-10,12-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyIQTSOBQQKOTTRM-UHFFFAOYSA-N
MW535.86 g/mol
LogP2.34
Rot. Bonds6

About 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043272) has the molecular formula C20H31ClIN5O2 and a molecular weight of 535.86 g/mol. Its IUPAC name is 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043272
Molecular FormulaC20H31ClIN5O2
Molecular Weight535.86 g/mol
Exact Mass535.12
IUPAC Name2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCO1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C20H30ClN5O2.HI/c1-25(2)19(27)13-23-20(22-12-18-7-4-10-28-18)24-16-8-9-26(14-16)17-6-3-5-15(21)11-17;/h3,5-6,11,16,18H,4,7-10,12-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyIQTSOBQQKOTTRM-UHFFFAOYSA-N
XLogP2.34
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.86
LogP ≤ 52.34
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049763
2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110043259
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 109463820
2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041174
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046410
3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109462761
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110040963
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039127
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110045645
2-[[[[1-(2-fluorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049272
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111542211
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043272) is 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC1CCCO1)NC1CCN(c2cccc(Cl)c2)C1.I.
What is the InChIKey of 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IQTSOBQQKOTTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O2.HI/c1-25(2)19(27)13-23-20(22-12-18-7-4-10-28-18)24-16-8-9-26(14-16)17-6-3-5-15(21)11-17;/h3,5-6,11,16,18H,4,7-10,12-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 535.86 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).