3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide

C14H23IN4O — CID 110943743

IUPAC3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1cccc(C(N)=O)c1.I
InChIInChI=1S/C14H22N4O.HI/c1-4-10(2)18-14(16-3)17-9-11-6-5-7-12(8-11)13(15)19;/h5-8,10H,4,9H2,1-3H3,(H2,15,19)(H2,16,17,18);1H
InChIKeyPFVYFUPNASXLMJ-UHFFFAOYSA-N
MW390.27 g/mol
LogP1.87
Rot. Bonds5

About 3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide

3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide (PubChem CID 110943743) has the molecular formula C14H23IN4O and a molecular weight of 390.27 g/mol. Its IUPAC name is 3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
PubChem CID110943743
Molecular FormulaC14H23IN4O
Molecular Weight390.27 g/mol
Exact Mass390.09
IUPAC Name3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1cccc(C(N)=O)c1.I
InChIInChI=1S/C14H22N4O.HI/c1-4-10(2)18-14(16-3)17-9-11-6-5-7-12(8-11)13(15)19;/h5-8,10H,4,9H2,1-3H3,(H2,15,19)(H2,16,17,18);1H
InChIKeyPFVYFUPNASXLMJ-UHFFFAOYSA-N
XLogP1.87
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 110943285
3-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111298202
N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide
CID 110948288
3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111162130
N-butan-2-yl-3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide
CID 110980433
3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204827
N-ethyl-3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111126010
N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109472510
N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111846876
1-butan-2-yl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943145
3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111357348
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631862

Frequently Asked Questions

What is the IUPAC name of 3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide (CID 110943743) is 3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide is CCC(C)N/C(=N\C)NCc1cccc(C(N)=O)c1.I.
What is the InChIKey of 3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
The InChIKey is PFVYFUPNASXLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O.HI/c1-4-10(2)18-14(16-3)17-9-11-6-5-7-12(8-11)13(15)19;/h5-8,10H,4,9H2,1-3H3,(H2,15,19)(H2,16,17,18);1H.
What are the key properties of 3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide has a molecular weight of 390.27 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110943743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).