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

C24H29IN4O — CID 111631991

IUPACN-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCCc1ccc2ccccc2c1.I
InChIInChI=1S/C24H28N4O.HI/c1-25-23(29)22-9-5-6-18(17-22)12-14-27-24(26-2)28-15-13-19-10-11-20-7-3-4-8-21(20)16-19;/h3-11,16-17H,12-15H2,1-2H3,(H,25,29)(H2,26,27,28);1H
InChIKeyKRGGLQCRXOIKNB-UHFFFAOYSA-N
MW516.43 g/mol
LogP3.77
Rot. Bonds7

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

N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111631991) has the molecular formula C24H29IN4O and a molecular weight of 516.43 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111631991
Molecular FormulaC24H29IN4O
Molecular Weight516.43 g/mol
Exact Mass516.14
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCCc1ccc2ccccc2c1.I
InChIInChI=1S/C24H28N4O.HI/c1-25-23(29)22-9-5-6-18(17-22)12-14-27-24(26-2)28-15-13-19-10-11-20-7-3-4-8-21(20)16-19;/h3-11,16-17H,12-15H2,1-2H3,(H,25,29)(H2,26,27,28);1H
InChIKeyKRGGLQCRXOIKNB-UHFFFAOYSA-N
XLogP3.77
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 53.77
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-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632697
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634598
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-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633471
N-methyl-3-[2-[[N'-methyl-N-(3-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632025
3-[2-[[N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632838
N-methyl-3-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111631794
3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633912
N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111631991) is N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NCCc1ccc2ccccc2c1.I.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is KRGGLQCRXOIKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O.HI/c1-25-23(29)22-9-5-6-18(17-22)12-14-27-24(26-2)28-15-13-19-10-11-20-7-3-4-8-21(20)16-19;/h3-11,16-17H,12-15H2,1-2H3,(H,25,29)(H2,26,27,28);1H.
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 516.43 g/mol, XLogP of 3.77, 7 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-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111631991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).