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

C19H25IN4O — CID 111136020

IUPACN-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccccc1)NCCc1ccccc1.I
InChIInChI=1S/C19H24N4O.HI/c1-20-19(22-13-12-16-8-4-2-5-9-16)23-15-14-21-18(24)17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeyUSUWPAJAMPHNPD-UHFFFAOYSA-N
MW452.34 g/mol
LogP2.44
Rot. Bonds7

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

N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111136020) has the molecular formula C19H25IN4O and a molecular weight of 452.34 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111136020
Molecular FormulaC19H25IN4O
Molecular Weight452.34 g/mol
Exact Mass452.11
IUPAC NameN-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccccc1)NCCc1ccccc1.I
InChIInChI=1S/C19H24N4O.HI/c1-20-19(22-13-12-16-8-4-2-5-9-16)23-15-14-21-18(24)17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeyUSUWPAJAMPHNPD-UHFFFAOYSA-N
XLogP2.44
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111358335
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110917267
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111213306
N-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]benzamide
CID 111295499
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111135196
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111362894
N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111208397
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111135561
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959
N,N-dimethyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111134186

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111136020) is N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccccc1)NCCc1ccccc1.I.
What is the InChIKey of N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is USUWPAJAMPHNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O.HI/c1-20-19(22-13-12-16-8-4-2-5-9-16)23-15-14-21-18(24)17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 452.34 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111136020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).