N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C23H33IN4O2 — CID 111272796

IUPACN,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)N(C)Cc2ccc(OC)cc2)cc1.I
InChIInChI=1S/C23H32N4O2.HI/c1-6-27(7-2)22(28)20-12-8-18(9-13-20)16-25-23(24-3)26(4)17-19-10-14-21(29-5)15-11-19;/h8-15H,6-7,16-17H2,1-5H3,(H,24,25);1H
InChIKeyJZTHALWZDZGEHW-UHFFFAOYSA-N
MW524.45 g/mol
LogP4.00
Rot. Bonds8

About N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111272796) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111272796
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC NameN,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)N(C)Cc2ccc(OC)cc2)cc1.I
InChIInChI=1S/C23H32N4O2.HI/c1-6-27(7-2)22(28)20-12-8-18(9-13-20)16-25-23(24-3)26(4)17-19-10-14-21(29-5)15-11-19;/h8-15H,6-7,16-17H2,1-5H3,(H,24,25);1H
InChIKeyJZTHALWZDZGEHW-UHFFFAOYSA-N
XLogP4.00
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,N-diethyl-4-[[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
CID 55795743
N-(2-amino-2-oxoethyl)-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111272417
3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272436
N-benzyl-2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111272293
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111271625
4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111274343
N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111271352
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
4-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111287652
3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272770
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111272796) is N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCN(CC)C(=O)c1ccc(CN/C(=N/C)N(C)Cc2ccc(OC)cc2)cc1.I.
What is the InChIKey of N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is JZTHALWZDZGEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-6-27(7-2)22(28)20-12-8-18(9-13-20)16-25-23(24-3)26(4)17-19-10-14-21(29-5)15-11-19;/h8-15H,6-7,16-17H2,1-5H3,(H,24,25);1H.
What are the key properties of N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111272796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).