N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C21H33IN6O — CID 111951162

IUPACN-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCc2c(C)nn(C)c2C)c1.I
InChIInChI=1S/C21H32N6O.HI/c1-7-14(2)25-20(28)18-10-8-9-17(11-18)12-23-21(22-5)24-13-19-15(3)26-27(6)16(19)4;/h8-11,14H,7,12-13H2,1-6H3,(H,25,28)(H2,22,23,24);1H
InChIKeyYIIZGLSSFXCDCV-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.05
Rot. Bonds7

About N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111951162) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111951162
Molecular FormulaC21H33IN6O
Molecular Weight512.44 g/mol
Exact Mass512.18
IUPAC NameN-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCc2c(C)nn(C)c2C)c1.I
InChIInChI=1S/C21H32N6O.HI/c1-7-14(2)25-20(28)18-10-8-9-17(11-18)12-23-21(22-5)24-13-19-15(3)26-27(6)16(19)4;/h8-11,14H,7,12-13H2,1-6H3,(H,25,28)(H2,22,23,24);1H
InChIKeyYIIZGLSSFXCDCV-UHFFFAOYSA-N
XLogP3.05
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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CID 55749397
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N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
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CID 111951027
N-butan-2-yl-3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide
CID 110980433
2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952904
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CID 109472510
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950686
N-ethyl-3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111950785
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631862
N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide
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N-butan-2-yl-3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111276670

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111951162) is N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC(C)NC(=O)c1cccc(CN/C(=N/C)NCc2c(C)nn(C)c2C)c1.I.
What is the InChIKey of N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is YIIZGLSSFXCDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-7-14(2)25-20(28)18-10-8-9-17(11-18)12-23-21(22-5)24-13-19-15(3)26-27(6)16(19)4;/h8-11,14H,7,12-13H2,1-6H3,(H,25,28)(H2,22,23,24);1H.
What are the key properties of N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111951162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).