2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide

C23H45N7O — CID 111991659

IUPAC2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCN(CC(=O)NC)CC1
InChIInChI=1S/C23H45N7O/c1-4-25-22(27-20-8-14-29(15-9-20)18-21(31)24-2)26-19-23(10-16-28(3)17-11-23)30-12-6-5-7-13-30/h20H,4-19H2,1-3H3,(H,24,31)(H2,25,26,27)
InChIKeyRAPDJOXGVKTCQO-UHFFFAOYSA-N
MW435.66 g/mol
LogP0.70
Rot. Bonds7

About 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide

2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide (PubChem CID 111991659) has the molecular formula C23H45N7O and a molecular weight of 435.66 g/mol. Its IUPAC name is 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
PubChem CID111991659
Molecular FormulaC23H45N7O
Molecular Weight435.66 g/mol
Exact Mass435.37
IUPAC Name2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCN(CC(=O)NC)CC1
InChIInChI=1S/C23H45N7O/c1-4-25-22(27-20-8-14-29(15-9-20)18-21(31)24-2)26-19-23(10-16-28(3)17-11-23)30-12-6-5-7-13-30/h20H,4-19H2,1-3H3,(H,24,31)(H2,25,26,27)
InChIKeyRAPDJOXGVKTCQO-UHFFFAOYSA-N
XLogP0.70
TPSA75.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 50.70
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

2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 111994955
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111990922
1-ethyl-3-(3-methylcyclohexyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111991542
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111982455
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
CID 111996034
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109437162
2-[4-[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111497791
ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111821073
1-butyl-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497316
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111497716
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111497394
1-[[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111983232

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide (CID 111991659) is 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCN(CC(=O)NC)CC1.
What is the InChIKey of 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The InChIKey is RAPDJOXGVKTCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N7O/c1-4-25-22(27-20-8-14-29(15-9-20)18-21(31)24-2)26-19-23(10-16-28(3)17-11-23)30-12-6-5-7-13-30/h20H,4-19H2,1-3H3,(H,24,31)(H2,25,26,27).
What are the key properties of 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide has a molecular weight of 435.66 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 111991659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).