N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C21H27IN4O — CID 111631769

IUPACN-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NC1CC1c1ccccc1.I
InChIInChI=1S/C21H26N4O.HI/c1-22-20(26)17-10-6-7-15(13-17)11-12-24-21(23-2)25-19-14-18(19)16-8-4-3-5-9-16;/h3-10,13,18-19H,11-12,14H2,1-2H3,(H,22,26)(H2,23,24,25);1H
InChIKeyLLTZJGLNXGSUQW-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.93
Rot. Bonds6

About N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111631769) has the molecular formula C21H27IN4O and a molecular weight of 478.38 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111631769
Molecular FormulaC21H27IN4O
Molecular Weight478.38 g/mol
Exact Mass478.12
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NC1CC1c1ccccc1.I
InChIInChI=1S/C21H26N4O.HI/c1-22-20(26)17-10-6-7-15(13-17)11-12-24-21(23-2)25-19-14-18(19)16-8-4-3-5-9-16;/h3-10,13,18-19H,11-12,14H2,1-2H3,(H,22,26)(H2,23,24,25);1H
InChIKeyLLTZJGLNXGSUQW-UHFFFAOYSA-N
XLogP2.93
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.93
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

3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111771281
3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669850
3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633471
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
N-methyl-3-[2-[[N'-methyl-N-(3-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632025
3-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111772397
N-methyl-3-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631805
3-[2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632638
N-methyl-3-[2-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632690
3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631775
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine
CID 111613630

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111631769) is N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NC1CC1c1ccccc1.I.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is LLTZJGLNXGSUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.HI/c1-22-20(26)17-10-6-7-15(13-17)11-12-24-21(23-2)25-19-14-18(19)16-8-4-3-5-9-16;/h3-10,13,18-19H,11-12,14H2,1-2H3,(H,22,26)(H2,23,24,25);1H.
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111631769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).