N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H28IN5O — CID 110968851

IUPACN-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N/C)NCc2ccccn2)cc1.I
InChIInChI=1S/C20H27N5O.HI/c1-4-15(2)25-19(26)17-10-8-16(9-11-17)13-23-20(21-3)24-14-18-7-5-6-12-22-18;/h5-12,15H,4,13-14H2,1-3H3,(H,25,26)(H2,21,23,24);1H
InChIKeyVLWDOHSEEKLGFJ-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.09
Rot. Bonds7

About N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 110968851) has the molecular formula C20H28IN5O and a molecular weight of 481.38 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID110968851
Molecular FormulaC20H28IN5O
Molecular Weight481.38 g/mol
Exact Mass481.13
IUPAC NameN-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N/C)NCc2ccccn2)cc1.I
InChIInChI=1S/C20H27N5O.HI/c1-4-15(2)25-19(26)17-10-8-16(9-11-17)13-23-20(21-3)24-14-18-7-5-6-12-22-18;/h5-12,15H,4,13-14H2,1-3H3,(H,25,26)(H2,21,23,24);1H
InChIKeyVLWDOHSEEKLGFJ-UHFFFAOYSA-N
XLogP3.09
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.09
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

1-butan-2-yl-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110944608
N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110967511
N-butan-2-yl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 110970995
N-butan-2-yl-4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873620
N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide
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N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
CID 111005239
N-butan-2-yl-4-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111183764
N-butan-2-yl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977787
1-[(4-fluorophenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969505
N-butan-2-yl-4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111215469
N-butan-2-yl-4-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111705455
N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 110968851) is N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC(C)NC(=O)c1ccc(CN/C(=N/C)NCc2ccccn2)cc1.I.
What is the InChIKey of N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is VLWDOHSEEKLGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.HI/c1-4-15(2)25-19(26)17-10-8-16(9-11-17)13-23-20(21-3)24-14-18-7-5-6-12-22-18;/h5-12,15H,4,13-14H2,1-3H3,(H,25,26)(H2,21,23,24);1H.
What are the key properties of N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110968851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).