N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C17H36IN5O — CID 111385817

IUPACN-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCCN1CCC(CN/C(=N/C)NCC(=O)NC(C)(C)C)CC1.I
InChIInChI=1S/C17H35N5O.HI/c1-6-9-22-10-7-14(8-11-22)12-19-16(18-5)20-13-15(23)21-17(2,3)4;/h14H,6-13H2,1-5H3,(H,21,23)(H2,18,19,20);1H
InChIKeyVXLWQACDOWYVAB-UHFFFAOYSA-N
MW453.41 g/mol
LogP1.81
Rot. Bonds6

About N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111385817) has the molecular formula C17H36IN5O and a molecular weight of 453.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111385817
Molecular FormulaC17H36IN5O
Molecular Weight453.41 g/mol
Exact Mass453.20
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCCN1CCC(CN/C(=N/C)NCC(=O)NC(C)(C)C)CC1.I
InChIInChI=1S/C17H35N5O.HI/c1-6-9-22-10-7-14(8-11-22)12-19-16(18-5)20-13-15(23)21-17(2,3)4;/h14H,6-13H2,1-5H3,(H,21,23)(H2,18,19,20);1H
InChIKeyVXLWQACDOWYVAB-UHFFFAOYSA-N
XLogP1.81
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382693
N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111789602
N-tert-butyl-2-[[N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385061
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111608048
N-tert-butyl-2-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384283
N-tert-butyl-2-[[N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111767737
N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111831743
2-methyl-1-propan-2-yl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111127385
2-methyl-1-(2-methylsulfanylethyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111346268
N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111384659
1-tert-butyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111547184
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111385817) is N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is CCCN1CCC(CN/C(=N/C)NCC(=O)NC(C)(C)C)CC1.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is VXLWQACDOWYVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O.HI/c1-6-9-22-10-7-14(8-11-22)12-19-16(18-5)20-13-15(23)21-17(2,3)4;/h14H,6-13H2,1-5H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 453.41 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111385817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).