N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C26H35IN6O — CID 111668931

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C26H34N6O.HI/c1-20-23(19-32(30-20)24-13-6-5-7-14-24)12-9-16-28-26(27-2)29-17-15-21-10-8-11-22(18-21)25(33)31(3)4;/h5-8,10-11,13-14,18-19H,9,12,15-17H2,1-4H3,(H2,27,28,29);1H
InChIKeyKZKBDXKPOMABND-UHFFFAOYSA-N
MW574.51 g/mol
LogP3.84
Rot. Bonds9

About N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111668931) has the molecular formula C26H35IN6O and a molecular weight of 574.51 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111668931
Molecular FormulaC26H35IN6O
Molecular Weight574.51 g/mol
Exact Mass574.19
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C26H34N6O.HI/c1-20-23(19-32(30-20)24-13-6-5-7-14-24)12-9-16-28-26(27-2)29-17-15-21-10-8-11-22(18-21)25(33)31(3)4;/h5-8,10-11,13-14,18-19H,9,12,15-17H2,1-4H3,(H2,27,28,29);1H
InChIKeyKZKBDXKPOMABND-UHFFFAOYSA-N
XLogP3.84
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.51
LogP ≤ 53.84
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-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 110953005
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111361270
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111404194
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670557
3-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668232
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111669158
3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670568
N,N-dimethyl-3-[2-[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]ethyl]benzamide
CID 111670418

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111668931) is N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is KZKBDXKPOMABND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O.HI/c1-20-23(19-32(30-20)24-13-6-5-7-14-24)12-9-16-28-26(27-2)29-17-15-21-10-8-11-22(18-21)25(33)31(3)4;/h5-8,10-11,13-14,18-19H,9,12,15-17H2,1-4H3,(H2,27,28,29);1H.
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 574.51 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111668931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).