2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide

C18H31N7O — CID 109405119

IUPAC2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESC/N=C(\NCc1cccc(N(C)C)n1)NC1CCN(CC(=O)NC)CC1
InChIInChI=1S/C18H31N7O/c1-19-17(26)13-25-10-8-14(9-11-25)23-18(20-2)21-12-15-6-5-7-16(22-15)24(3)4/h5-7,14H,8-13H2,1-4H3,(H,19,26)(H2,20,21,23)
InChIKeyNHLHGZXDMIYYOO-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.02
Rot. Bonds6

About 2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide

2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide (PubChem CID 109405119) has the molecular formula C18H31N7O and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
PubChem CID109405119
Molecular FormulaC18H31N7O
Molecular Weight361.49 g/mol
Exact Mass361.26
IUPAC Name2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESC/N=C(\NCc1cccc(N(C)C)n1)NC1CCN(CC(=O)NC)CC1
InChIInChI=1S/C18H31N7O/c1-19-17(26)13-25-10-8-14(9-11-25)23-18(20-2)21-12-15-6-5-7-16(22-15)24(3)4/h5-7,14H,8-13H2,1-4H3,(H,19,26)(H2,20,21,23)
InChIKeyNHLHGZXDMIYYOO-UHFFFAOYSA-N
XLogP0.02
TPSA84.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.02
H-Bond Donors ≤ 53
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

1-cyclohexyl-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109400686
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(4-ethylcyclohexyl)-2-methylguanidine
CID 109405071
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109405694
N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
CID 109405958
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine
CID 109406220
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 109407268
1-(1-tert-butylpiperidin-4-yl)-3-[[6-(dimethylamino)-2-pyridinyl]methyl]urea
CID 146122561
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018011
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
CID 75514090
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109403342
2-[4-[[N'-methyl-N-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111978071
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318828

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide (CID 109405119) is 2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide is C/N=C(\NCc1cccc(N(C)C)n1)NC1CCN(CC(=O)NC)CC1.
What is the InChIKey of 2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The InChIKey is NHLHGZXDMIYYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O/c1-19-17(26)13-25-10-8-14(9-11-25)23-18(20-2)21-12-15-6-5-7-16(22-15)24(3)4/h5-7,14H,8-13H2,1-4H3,(H,19,26)(H2,20,21,23).
What are the key properties of 2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide has a molecular weight of 361.49 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 109405119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).