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

C21H29IN4O — CID 111172144

IUPACN-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C21H28N4O.HI/c1-16(9-10-17-7-5-4-6-8-17)25-21(23-3)24-15-18-11-13-19(14-12-18)20(26)22-2;/h4-8,11-14,16H,9-10,15H2,1-3H3,(H,22,26)(H2,23,24,25);1H
InChIKeyGZWDONDROYFGTE-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.35
Rot. Bonds7

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

N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111172144) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111172144
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC NameN-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C21H28N4O.HI/c1-16(9-10-17-7-5-4-6-8-17)25-21(23-3)24-15-18-11-13-19(14-12-18)20(26)22-2;/h4-8,11-14,16H,9-10,15H2,1-3H3,(H,22,26)(H2,23,24,25);1H
InChIKeyGZWDONDROYFGTE-UHFFFAOYSA-N
XLogP3.35
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.35
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-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
CID 111172665
4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172270
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
CID 111125420
4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111357165
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171683
N-methyl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110976961
N-methyl-4-[(3S)-3-[[(1S)-1-phenylethyl]amino]butyl]benzamide
CID 56997578
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172500
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171552

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111172144) is N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)NC)cc1)NC(C)CCc1ccccc1.I.
What is the InChIKey of N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is GZWDONDROYFGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-16(9-10-17-7-5-4-6-8-17)25-21(23-3)24-15-18-11-13-19(14-12-18)20(26)22-2;/h4-8,11-14,16H,9-10,15H2,1-3H3,(H,22,26)(H2,23,24,25);1H.
What are the key properties of N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111172144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).