N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C24H31IN6O — CID 111632267

IUPACN-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1cccc(Cn2ccnc2C)c1.I
InChIInChI=1S/C24H30N6O.HI/c1-18-27-12-13-30(18)17-21-8-4-7-20(14-21)16-29-24(26-3)28-11-10-19-6-5-9-22(15-19)23(31)25-2;/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,25,31)(H2,26,28,29);1H
InChIKeyDDGWEXKHTDAXAI-UHFFFAOYSA-N
MW546.46 g/mol
LogP3.13
Rot. Bonds8

About N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111632267) has the molecular formula C24H31IN6O and a molecular weight of 546.46 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111632267
Molecular FormulaC24H31IN6O
Molecular Weight546.46 g/mol
Exact Mass546.16
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1cccc(Cn2ccnc2C)c1.I
InChIInChI=1S/C24H30N6O.HI/c1-18-27-12-13-30(18)17-21-8-4-7-20(14-21)16-29-24(26-3)28-11-10-19-6-5-9-22(15-19)23(31)25-2;/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,25,31)(H2,26,28,29);1H
InChIKeyDDGWEXKHTDAXAI-UHFFFAOYSA-N
XLogP3.13
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111358603
N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632066
3-[2-[[N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632016
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004748
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
N-methyl-3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111193650
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418634
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276402
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416950
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111603396
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418635
N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111633066

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111632267) is N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1cccc(Cn2ccnc2C)c1.I.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is DDGWEXKHTDAXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O.HI/c1-18-27-12-13-30(18)17-21-8-4-7-20(14-21)16-29-24(26-3)28-11-10-19-6-5-9-22(15-19)23(31)25-2;/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,25,31)(H2,26,28,29);1H.
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 546.46 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111632267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).