4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C19H30IN5O2 — CID 110962746

IUPAC4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H29N5O2.HI/c1-3-20-19(24-10-8-23(9-11-24)15(2)25)22-13-17-6-7-18(21-12-17)26-14-16-4-5-16;/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3,(H,20,22);1H
InChIKeyVCHKVOGIYZRVRH-UHFFFAOYSA-N
MW487.39 g/mol
LogP2.12
Rot. Bonds6

About 4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110962746) has the molecular formula C19H30IN5O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110962746
Molecular FormulaC19H30IN5O2
Molecular Weight487.39 g/mol
Exact Mass487.14
IUPAC Name4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H29N5O2.HI/c1-3-20-19(24-10-8-23(9-11-24)15(2)25)22-13-17-6-7-18(21-12-17)26-14-16-4-5-16;/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3,(H,20,22);1H
InChIKeyVCHKVOGIYZRVRH-UHFFFAOYSA-N
XLogP2.12
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
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-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111547014
N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184440
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110917759
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine
CID 110917760
N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447670
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111868456
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301006
1-tert-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110965092
1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158268
methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253880
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550932

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110962746) is 4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OCC2CC2)nc1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is VCHKVOGIYZRVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.HI/c1-3-20-19(24-10-8-23(9-11-24)15(2)25)22-13-17-6-7-18(21-12-17)26-14-16-4-5-16;/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3,(H,20,22);1H.
What are the key properties of 4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 487.39 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'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).