2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide

C17H26ClN5O2 — CID 119150404

IUPAC2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESC/N=C(\NCC(=O)N(C)C)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C17H26ClN5O2/c1-19-17(20-10-16(24)22(2)3)21-13-7-8-23(11-13)14-9-12(18)5-6-15(14)25-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H2,19,20,21)
InChIKeySNJYAXKKIBWMAI-UHFFFAOYSA-N
MW367.88 g/mol
LogP1.18
Rot. Bonds5

About 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 119150404) has the molecular formula C17H26ClN5O2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID119150404
Molecular FormulaC17H26ClN5O2
Molecular Weight367.88 g/mol
Exact Mass367.18
IUPAC Name2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESC/N=C(\NCC(=O)N(C)C)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C17H26ClN5O2/c1-19-17(20-10-16(24)22(2)3)21-13-7-8-23(11-13)14-9-12(18)5-6-15(14)25-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H2,19,20,21)
InChIKeySNJYAXKKIBWMAI-UHFFFAOYSA-N
XLogP1.18
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 51.18
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

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111917085
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methylguanidine
CID 111917315
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111917029
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111916945
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111917043
N-[2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111916943
3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111916961
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111917061
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine
CID 119158461
propan-2-yl 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111916921
3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide
CID 111917398

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide (CID 119150404) is 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide is C/N=C(\NCC(=O)N(C)C)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is SNJYAXKKIBWMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O2/c1-19-17(20-10-16(24)22(2)3)21-13-7-8-23(11-13)14-9-12(18)5-6-15(14)25-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 367.88 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 119150404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).