N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H27IN4OS — CID 111704686

IUPACN,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C19H26N4OS.HI/c1-14(17-9-10-25-13-17)11-21-19(20-2)22-12-15-5-7-16(8-6-15)18(24)23(3)4;/h5-10,13-14H,11-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyPEWWZZZFQSTPDB-UHFFFAOYSA-N
MW486.42 g/mol
LogP3.54
Rot. Bonds6

About N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111704686) has the molecular formula C19H27IN4OS and a molecular weight of 486.42 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111704686
Molecular FormulaC19H27IN4OS
Molecular Weight486.42 g/mol
Exact Mass486.10
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C19H26N4OS.HI/c1-14(17-9-10-25-13-17)11-21-19(20-2)22-12-15-5-7-16(8-6-15)18(24)23(3)4;/h5-10,13-14H,11-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyPEWWZZZFQSTPDB-UHFFFAOYSA-N
XLogP3.54
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.54
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'}

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Related Compounds

4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111702754
methyl 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111704244
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703417
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704746
2-methyl-1-[(4-propan-2-yloxyphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702651
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704796
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703623
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111890351
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703028
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704195
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703913

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111704686) is N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(C)c1ccsc1.I.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is PEWWZZZFQSTPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.HI/c1-14(17-9-10-25-13-17)11-21-19(20-2)22-12-15-5-7-16(8-6-15)18(24)23(3)4;/h5-10,13-14H,11-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 486.42 g/mol, XLogP of 3.54, 6 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-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111704686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).