2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

C21H34IN5O — CID 111692133

IUPAC2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCCN(C(C)C)C(C)C)c1.I
InChIInChI=1S/C21H33N5O.HI/c1-7-18-10-8-11-19(14-18)25-20(27)15-24-21(22-6)23-12-9-13-26(16(2)3)17(4)5;/h1,8,10-11,14,16-17H,9,12-13,15H2,2-6H3,(H,25,27)(H2,22,23,24);1H
InChIKeyVBKCRPXNKCONTC-UHFFFAOYSA-N
MW499.44 g/mol
LogP2.90
Rot. Bonds9

About 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111692133) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID111692133
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCCCN(C(C)C)C(C)C)c1.I
InChIInChI=1S/C21H33N5O.HI/c1-7-18-10-8-11-19(14-18)25-20(27)15-24-21(22-6)23-12-9-13-26(16(2)3)17(4)5;/h1,8,10-11,14,16-17H,9,12-13,15H2,2-6H3,(H,25,27)(H2,22,23,24);1H
InChIKeyVBKCRPXNKCONTC-UHFFFAOYSA-N
XLogP2.90
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968
N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 110974643
tert-butyl N-[3-[[N-[2-(3-ethynylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886300
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 111136057
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111342471
N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111361612
2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111357804
N-(3-ethynylphenyl)-2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111398907
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948702
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide
CID 111073795
N-(3-ethynylphenyl)-2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]acetamide
CID 111351940
N-(3-ethynylphenyl)-2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111876497

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111692133) is 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)CN/C(=N/C)NCCCN(C(C)C)C(C)C)c1.I.
What is the InChIKey of 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is VBKCRPXNKCONTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-7-18-10-8-11-19(14-18)25-20(27)15-24-21(22-6)23-12-9-13-26(16(2)3)17(4)5;/h1,8,10-11,14,16-17H,9,12-13,15H2,2-6H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111692133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).