N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C25H36IN5O — CID 111872888

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(c1ccc(C)cc1)N1CCCC1.I
InChIInChI=1S/C25H35N5O.HI/c1-19-7-11-21(12-8-19)23(30-15-5-6-16-30)18-28-25(26-2)27-17-20-9-13-22(14-10-20)24(31)29(3)4;/h7-14,23H,5-6,15-18H2,1-4H3,(H2,26,27,28);1H
InChIKeyHTFSCTHVQIIMOF-UHFFFAOYSA-N
MW549.50 g/mol
LogP3.82
Rot. Bonds7

About N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111872888) has the molecular formula C25H36IN5O and a molecular weight of 549.50 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111872888
Molecular FormulaC25H36IN5O
Molecular Weight549.50 g/mol
Exact Mass549.20
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(c1ccc(C)cc1)N1CCCC1.I
InChIInChI=1S/C25H35N5O.HI/c1-19-7-11-21(12-8-19)23(30-15-5-6-16-30)18-28-25(26-2)27-17-20-9-13-22(14-10-20)24(31)29(3)4;/h7-14,23H,5-6,15-18H2,1-4H3,(H2,26,27,28);1H
InChIKeyHTFSCTHVQIIMOF-UHFFFAOYSA-N
XLogP3.82
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
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'}

Analyze N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-4-[[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111326359
4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873899
4-[[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873539
N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide
CID 111873537
4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111308630
4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111308742
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291390
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916
N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111323441
2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412249
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 109430824
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325939

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111872888) is N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(c1ccc(C)cc1)N1CCCC1.I.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is HTFSCTHVQIIMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O.HI/c1-19-7-11-21(12-8-19)23(30-15-5-6-16-30)18-28-25(26-2)27-17-20-9-13-22(14-10-20)24(31)29(3)4;/h7-14,23H,5-6,15-18H2,1-4H3,(H2,26,27,28);1H.
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 549.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111872888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).