N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H32IN5O — CID 111221054

IUPACN-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1cccc(OC)c1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C22H31N5O.HI/c1-3-23-22(25-13-7-9-19-8-6-10-20(18-19)28-2)27-16-14-26(15-17-27)21-11-4-5-12-24-21;/h4-6,8,10-12,18H,3,7,9,13-17H2,1-2H3,(H,23,25);1H
InChIKeyYHTMVAYCHKIBBY-UHFFFAOYSA-N
MW509.44 g/mol
LogP3.43
Rot. Bonds7

About N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111221054) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111221054
Molecular FormulaC22H32IN5O
Molecular Weight509.44 g/mol
Exact Mass509.17
IUPAC NameN-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1cccc(OC)c1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C22H31N5O.HI/c1-3-23-22(25-13-7-9-19-8-6-10-20(18-19)28-2)27-16-14-26(15-17-27)21-11-4-5-12-24-21;/h4-6,8,10-12,18H,3,7,9,13-17H2,1-2H3,(H,23,25);1H
InChIKeyYHTMVAYCHKIBBY-UHFFFAOYSA-N
XLogP3.43
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956437
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220969
N-ethyl-N'-(3-phenoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219550
N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219476
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
N'-(4-ethoxybutyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219436
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219736
N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111219166
N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220041
2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111219773
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220639

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111221054) is N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1cccc(OC)c1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is YHTMVAYCHKIBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-3-23-22(25-13-7-9-19-8-6-10-20(18-19)28-2)27-16-14-26(15-17-27)21-11-4-5-12-24-21;/h4-6,8,10-12,18H,3,7,9,13-17H2,1-2H3,(H,23,25);1H.
What are the key properties of N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111221054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).