4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C24H31IN6O — CID 111873362

IUPAC4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C24H30N6O.HI/c1-4-25-24(27-16-19-10-12-21(13-11-19)23(31)29(2)3)26-15-14-20-17-28-30(18-20)22-8-6-5-7-9-22;/h5-13,17-18H,4,14-16H2,1-3H3,(H2,25,26,27);1H
InChIKeyIPCSWOCJMLNBDL-UHFFFAOYSA-N
MW546.46 g/mol
LogP3.49
Rot. Bonds8

About 4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873362) has the molecular formula C24H31IN6O and a molecular weight of 546.46 g/mol. Its IUPAC name is 4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111873362
Molecular FormulaC24H31IN6O
Molecular Weight546.46 g/mol
Exact Mass546.16
IUPAC Name4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C24H30N6O.HI/c1-4-25-24(27-16-19-10-12-21(13-11-19)23(31)29(2)3)26-15-14-20-17-28-30(18-20)22-8-6-5-7-9-22;/h5-13,17-18H,4,14-16H2,1-3H3,(H2,25,26,27);1H
InChIKeyIPCSWOCJMLNBDL-UHFFFAOYSA-N
XLogP3.49
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
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-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393928
1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111938837
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-propylguanidine
CID 111225629
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111394744
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111953431
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111894812
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111708293
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111897757
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111563533
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193892

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873362) is 4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of 4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is IPCSWOCJMLNBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O.HI/c1-4-25-24(27-16-19-10-12-21(13-11-19)23(31)29(2)3)26-15-14-20-17-28-30(18-20)22-8-6-5-7-9-22;/h5-13,17-18H,4,14-16H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 546.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).