4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

C18H30IN5O2 — CID 111547014

IUPAC4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCOc1ccc(C/N=C(\NCC)N2CCN(C(C)=O)CC2)cn1.I
InChIInChI=1S/C18H29N5O2.HI/c1-4-12-25-17-7-6-16(13-20-17)14-21-18(19-5-2)23-10-8-22(9-11-23)15(3)24;/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,19,21);1H
InChIKeyQSIATFDCSNIDAS-UHFFFAOYSA-N
MW475.38 g/mol
LogP2.12
Rot. Bonds6

About 4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111547014) has the molecular formula C18H30IN5O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111547014
Molecular FormulaC18H30IN5O2
Molecular Weight475.38 g/mol
Exact Mass475.14
IUPAC Name4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCOc1ccc(C/N=C(\NCC)N2CCN(C(C)=O)CC2)cn1.I
InChIInChI=1S/C18H29N5O2.HI/c1-4-12-25-17-7-6-16(13-20-17)14-21-18(19-5-2)23-10-8-22(9-11-23)15(3)24;/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,19,21);1H
InChIKeyQSIATFDCSNIDAS-UHFFFAOYSA-N
XLogP2.12
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
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

4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962746
4-acetyl-N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962280
4-acetyl-N-ethyl-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962600
4-acetyl-N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 110963877
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301006
methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110963462
4-acetyl-N-ethyl-N'-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964020
N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744333
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219682
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724401

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111547014) is 4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCCOc1ccc(C/N=C(\NCC)N2CCN(C(C)=O)CC2)cn1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QSIATFDCSNIDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.HI/c1-4-12-25-17-7-6-16(13-20-17)14-21-18(19-5-2)23-10-8-22(9-11-23)15(3)24;/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,19,21);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111547014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).