N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C18H31IN4O2 — CID 111237950

IUPACN-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NC(C)(C)C)c1)NC(C)COC.I
InChIInChI=1S/C18H30N4O2.HI/c1-13(12-24-6)21-17(19-5)20-11-14-8-7-9-15(10-14)16(23)22-18(2,3)4;/h7-10,13H,11-12H2,1-6H3,(H,22,23)(H2,19,20,21);1H
InChIKeyTVJOUNIFRYRAGZ-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.53
Rot. Bonds6

About N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111237950) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111237950
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC NameN-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NC(C)(C)C)c1)NC(C)COC.I
InChIInChI=1S/C18H30N4O2.HI/c1-13(12-24-6)21-17(19-5)20-11-14-8-7-9-15(10-14)16(23)22-18(2,3)4;/h7-10,13H,11-12H2,1-6H3,(H,22,23)(H2,19,20,21);1H
InChIKeyTVJOUNIFRYRAGZ-UHFFFAOYSA-N
XLogP2.53
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.53
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

3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111236927
N-(furan-2-ylmethyl)-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111236435
N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111251723
1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234878
N-tert-butyl-3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111635996
N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248862
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964920
1-(1-methoxypropan-2-yl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111236590
1-[[3-(dimethylamino)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 75420922
N-ethyl-3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111126010
N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
CID 111006279
N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111403353

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111237950) is N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1cccc(C(=O)NC(C)(C)C)c1)NC(C)COC.I.
What is the InChIKey of N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is TVJOUNIFRYRAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-13(12-24-6)21-17(19-5)20-11-14-8-7-9-15(10-14)16(23)22-18(2,3)4;/h7-10,13H,11-12H2,1-6H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.53, 6 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-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111237950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).