2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C17H29IN6O — CID 111365198

IUPAC2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(=O)N(C)C.I
InChIInChI=1S/C17H28N6O.HI/c1-4-18-17(21-13-16(24)22(2)3)20-12-14-7-8-15(19-11-14)23-9-5-6-10-23;/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,18,20,21);1H
InChIKeyHPCIUSYEIAWXCM-UHFFFAOYSA-N
MW460.36 g/mol
LogP1.44
Rot. Bonds6

About 2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365198) has the molecular formula C17H29IN6O and a molecular weight of 460.36 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365198
Molecular FormulaC17H29IN6O
Molecular Weight460.36 g/mol
Exact Mass460.14
IUPAC Name2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(=O)N(C)C.I
InChIInChI=1S/C17H28N6O.HI/c1-4-18-17(21-13-16(24)22(2)3)20-12-14-7-8-15(19-11-14)23-9-5-6-10-23;/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,18,20,21);1H
InChIKeyHPCIUSYEIAWXCM-UHFFFAOYSA-N
XLogP1.44
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 51.44
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-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364595
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide
CID 110952121
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365528
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111196985
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946128
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955079
2-[[N-ethyl-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035197
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111183940

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365198) is 2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is HPCIUSYEIAWXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O.HI/c1-4-18-17(21-13-16(24)22(2)3)20-12-14-7-8-15(19-11-14)23-9-5-6-10-23;/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).