N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide

C18H35IN6O — CID 111941604

IUPACN,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C18H34N6O.HI/c1-7-19-18(21-13-11-17(25)24(8-2)9-3)20-12-10-16-14(4)22-23(6)15(16)5;/h7-13H2,1-6H3,(H2,19,20,21);1H
InChIKeyYXGJMIXYNAEYSQ-UHFFFAOYSA-N
MW478.42 g/mol
LogP2.01
Rot. Bonds9

About N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide

N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide (PubChem CID 111941604) has the molecular formula C18H35IN6O and a molecular weight of 478.42 g/mol. Its IUPAC name is N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
PubChem CID111941604
Molecular FormulaC18H35IN6O
Molecular Weight478.42 g/mol
Exact Mass478.19
IUPAC NameN,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C18H34N6O.HI/c1-7-19-18(21-13-11-17(25)24(8-2)9-3)20-12-10-16-14(4)22-23(6)15(16)5;/h7-13H2,1-6H3,(H2,19,20,21);1H
InChIKeyYXGJMIXYNAEYSQ-UHFFFAOYSA-N
XLogP2.01
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.01
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

2-butyl-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111150920
1-ethyl-2-hexyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111161437
2-(4-ethoxybutyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111944197
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111718386
N,N-diethyl-2-[[N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010242
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111278687
1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 136922118
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
ethyl 4-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]butanoate
CID 111951431
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111338994
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111956761
1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111127889

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide (CID 111941604) is N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)N(CC)CC)NCCc1c(C)nn(C)c1C.I.
What is the InChIKey of N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is YXGJMIXYNAEYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O.HI/c1-7-19-18(21-13-11-17(25)24(8-2)9-3)20-12-10-16-14(4)22-23(6)15(16)5;/h7-13H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide?
N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111941604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).