N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide

C21H37IN6O — CID 111383210

IUPACN-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCCN1CCN(c2ccccc2)CC1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C21H36N6O.HI/c1-21(2,3)25-19(28)17-24-20(22-4)23-11-8-12-26-13-15-27(16-14-26)18-9-6-5-7-10-18;/h5-7,9-10H,8,11-17H2,1-4H3,(H,25,28)(H2,22,23,24);1H
InChIKeyVEECMOLFIALVQB-UHFFFAOYSA-N
MW516.47 g/mol
LogP1.90
Rot. Bonds7

About N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111383210) has the molecular formula C21H37IN6O and a molecular weight of 516.47 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111383210
Molecular FormulaC21H37IN6O
Molecular Weight516.47 g/mol
Exact Mass516.21
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCCN1CCN(c2ccccc2)CC1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C21H36N6O.HI/c1-21(2,3)25-19(28)17-24-20(22-4)23-11-8-12-26-13-15-27(16-14-26)18-9-6-5-7-10-18;/h5-7,9-10H,8,11-17H2,1-4H3,(H,25,28)(H2,22,23,24);1H
InChIKeyVEECMOLFIALVQB-UHFFFAOYSA-N
XLogP1.90
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111869271
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111611261
N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
CID 111383323
2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111134130
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415389
2-methyl-1-(3-methylbutyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110977848
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325373
1-(2-methoxyethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110939950
N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111385517
1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 110965389
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111314364
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192249

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111383210) is N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCCCN1CCN(c2ccccc2)CC1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is VEECMOLFIALVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O.HI/c1-21(2,3)25-19(28)17-24-20(22-4)23-11-8-12-26-13-15-27(16-14-26)18-9-6-5-7-10-18;/h5-7,9-10H,8,11-17H2,1-4H3,(H,25,28)(H2,22,23,24);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111383210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).