N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C22H40IN5O — CID 111248862

IUPACN-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(C(=O)NC(C)(C)C)c1.I
InChIInChI=1S/C22H39N5O.HI/c1-16(2)27(17(3)4)13-12-24-21(23-8)25-15-18-10-9-11-19(14-18)20(28)26-22(5,6)7;/h9-11,14,16-17H,12-13,15H2,1-8H3,(H,26,28)(H2,23,24,25);1H
InChIKeyZHKYTZZNIBTEAF-UHFFFAOYSA-N
MW517.50 g/mol
LogP3.62
Rot. Bonds8

About N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111248862) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111248862
Molecular FormulaC22H40IN5O
Molecular Weight517.50 g/mol
Exact Mass517.23
IUPAC NameN-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(C(=O)NC(C)(C)C)c1.I
InChIInChI=1S/C22H39N5O.HI/c1-16(2)27(17(3)4)13-12-24-21(23-8)25-15-18-10-9-11-19(14-18)20(28)26-22(5,6)7;/h9-11,14,16-17H,12-13,15H2,1-8H3,(H,26,28)(H2,23,24,25);1H
InChIKeyZHKYTZZNIBTEAF-UHFFFAOYSA-N
XLogP3.62
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 53.62
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-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
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N-tert-butyl-3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
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3-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
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N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
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N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
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N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
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CID 111247310
N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111403353
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964920
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
N-tert-butyl-3-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111248862) is N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(C(=O)NC(C)(C)C)c1.I.
What is the InChIKey of N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is ZHKYTZZNIBTEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-16(2)27(17(3)4)13-12-24-21(23-8)25-15-18-10-9-11-19(14-18)20(28)26-22(5,6)7;/h9-11,14,16-17H,12-13,15H2,1-8H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111248862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).