1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C19H31IN6 — CID 111330731

IUPAC1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN(CCN/C(=N/C)NCCCn1cccn1)c1cccc(C)c1.I
InChIInChI=1S/C19H30N6.HI/c1-4-24(18-9-5-8-17(2)16-18)15-12-22-19(20-3)21-10-6-13-25-14-7-11-23-25;/h5,7-9,11,14,16H,4,6,10,12-13,15H2,1-3H3,(H2,20,21,22);1H
InChIKeyPKITUDMNITVRTN-UHFFFAOYSA-N
MW470.40 g/mol
LogP2.89
Rot. Bonds9

About 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111330731) has the molecular formula C19H31IN6 and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111330731
Molecular FormulaC19H31IN6
Molecular Weight470.40 g/mol
Exact Mass470.17
IUPAC Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN(CCN/C(=N/C)NCCCn1cccn1)c1cccc(C)c1.I
InChIInChI=1S/C19H30N6.HI/c1-4-24(18-9-5-8-17(2)16-18)15-12-22-19(20-3)21-10-6-13-25-14-7-11-23-25;/h5,7-9,11,14,16H,4,6,10,12-13,15H2,1-3H3,(H2,20,21,22);1H
InChIKeyPKITUDMNITVRTN-UHFFFAOYSA-N
XLogP2.89
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 52.89
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-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111330629
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111390201
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111330986
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111330555
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111330630
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903643
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025
1-[2-(N-ethyl-3-methylanilino)ethyl]-2,3-dimethylguanidine
CID 110919596
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967534
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111330692
2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904512
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970021

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111330731) is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN(CCN/C(=N/C)NCCCn1cccn1)c1cccc(C)c1.I.
What is the InChIKey of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is PKITUDMNITVRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6.HI/c1-4-24(18-9-5-8-17(2)16-18)15-12-22-19(20-3)21-10-6-13-25-14-7-11-23-25;/h5,7-9,11,14,16H,4,6,10,12-13,15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111330731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).