N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H29IN6O — CID 111873948

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCc1cnn(C)c1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C19H28N6O.HI/c1-20-19(21-11-5-6-16-13-23-25(4)14-16)22-12-15-7-9-17(10-8-15)18(26)24(2)3;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyQEANVULYMOZFJL-UHFFFAOYSA-N
MW484.39 g/mol
LogP2.04
Rot. Bonds7

About N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111873948) has the molecular formula C19H29IN6O and a molecular weight of 484.39 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111873948
Molecular FormulaC19H29IN6O
Molecular Weight484.39 g/mol
Exact Mass484.14
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCc1cnn(C)c1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C19H28N6O.HI/c1-20-19(21-11-5-6-16-13-23-25(4)14-16)22-12-15-7-9-17(10-8-15)18(26)24(2)3;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyQEANVULYMOZFJL-UHFFFAOYSA-N
XLogP2.04
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111182770
4-[[[N-[3-[4-(dimethylamino)phenyl]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872804
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111845431
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413603
N,N-dimethyl-4-[[[N'-methyl-N-(5-phenylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873942
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
4-[[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111720553
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
4-[[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873566

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111873948) is N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCCCc1cnn(C)c1)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is QEANVULYMOZFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.HI/c1-20-19(21-11-5-6-16-13-23-25(4)14-16)22-12-15-7-9-17(10-8-15)18(26)24(2)3;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 484.39 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111873948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).