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

C20H27IN4O — CID 111172270

IUPAC4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(N)=O)cc1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H26N4O.HI/c1-15(8-9-16-6-4-3-5-7-16)24-20(22-2)23-14-17-10-12-18(13-11-17)19(21)25;/h3-7,10-13,15H,8-9,14H2,1-2H3,(H2,21,25)(H2,22,23,24);1H
InChIKeyMFFQNNWOEUAOTH-UHFFFAOYSA-N
MW466.37 g/mol
LogP3.09
Rot. Bonds7

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

4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111172270) has the molecular formula C20H27IN4O and a molecular weight of 466.37 g/mol. Its IUPAC name is 4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111172270
Molecular FormulaC20H27IN4O
Molecular Weight466.37 g/mol
Exact Mass466.12
IUPAC Name4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(N)=O)cc1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H26N4O.HI/c1-15(8-9-16-6-4-3-5-7-16)24-20(22-2)23-14-17-10-12-18(13-11-17)19(21)25;/h3-7,10-13,15H,8-9,14H2,1-2H3,(H2,21,25)(H2,22,23,24);1H
InChIKeyMFFQNNWOEUAOTH-UHFFFAOYSA-N
XLogP3.09
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.09
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'}

Analyze 4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172144
N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
CID 111172665
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842
4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111198841
2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761648
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171683
3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110943743
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171552
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172132
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204119
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172500

Frequently Asked Questions

What is the IUPAC name of 4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111172270) is 4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1ccc(C(N)=O)cc1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is MFFQNNWOEUAOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.HI/c1-15(8-9-16-6-4-3-5-7-16)24-20(22-2)23-14-17-10-12-18(13-11-17)19(21)25;/h3-7,10-13,15H,8-9,14H2,1-2H3,(H2,21,25)(H2,22,23,24);1H.
What are the key properties of 4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111172270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).