2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide

C24H33IN4O — CID 111855179

IUPAC2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)C(C)C)cc1)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C24H32N4O.HI/c1-18(2)22(29)28-21-12-10-19(11-13-21)16-26-23(25-3)27-17-24(14-7-15-24)20-8-5-4-6-9-20;/h4-6,8-13,18H,7,14-17H2,1-3H3,(H,28,29)(H2,25,26,27);1H
InChIKeyPKQHKQBJRIJMSL-UHFFFAOYSA-N
MW520.46 g/mol
LogP4.69
Rot. Bonds7

About 2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide

2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide (PubChem CID 111855179) has the molecular formula C24H33IN4O and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
PubChem CID111855179
Molecular FormulaC24H33IN4O
Molecular Weight520.46 g/mol
Exact Mass520.17
IUPAC Name2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)C(C)C)cc1)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C24H32N4O.HI/c1-18(2)22(29)28-21-12-10-19(11-13-21)16-26-23(25-3)27-17-24(14-7-15-24)20-8-5-4-6-9-20;/h4-6,8-13,18H,7,14-17H2,1-3H3,(H,28,29)(H2,25,26,27);1H
InChIKeyPKQHKQBJRIJMSL-UHFFFAOYSA-N
XLogP4.69
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.69
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

1-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111854681
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
N-methyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111852715
N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111855460
2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111856360
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111854658
N-ethyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111852452
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111857024
2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111342883
N-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110914567
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855201
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856757

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide?
The IUPAC name of 2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide (CID 111855179) is 2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide is C/N=C(/NCc1ccc(NC(=O)C(C)C)cc1)NCC1(c2ccccc2)CCC1.I.
What is the InChIKey of 2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide?
The InChIKey is PKQHKQBJRIJMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O.HI/c1-18(2)22(29)28-21-12-10-19(11-13-21)16-26-23(25-3)27-17-24(14-7-15-24)20-8-5-4-6-9-20;/h4-6,8-13,18H,7,14-17H2,1-3H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of 2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide?
2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide is sourced from PubChem (CID 111855179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).