N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide

C18H31N5O — CID 111220639

IUPACN-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOC(C)C)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H31N5O/c1-4-19-18(21-10-7-15-24-16(2)3)23-13-11-22(12-14-23)17-8-5-6-9-20-17/h5-6,8-9,16H,4,7,10-15H2,1-3H3,(H,19,21)
InChIKeyBVTDUJWRCJZJGN-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.98
Rot. Bonds7

About N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111220639) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111220639
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC NameN-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOC(C)C)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H31N5O/c1-4-19-18(21-10-7-15-24-16(2)3)23-13-11-22(12-14-23)17-8-5-6-9-20-17/h5-6,8-9,16H,4,7,10-15H2,1-3H3,(H,19,21)
InChIKeyBVTDUJWRCJZJGN-UHFFFAOYSA-N
XLogP1.98
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.98
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'}

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Related Compounds

N-ethyl-N'-(3-phenoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219550
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219293
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219663
N'-(4-ethoxybutyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219436
N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219101
N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578
N-ethyl-4-pyridin-2-yl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111221185
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111148463
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111148462
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220969
N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111219166

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111220639) is N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CCCOC(C)C)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is BVTDUJWRCJZJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-4-19-18(21-10-7-15-24-16(2)3)23-13-11-22(12-14-23)17-8-5-6-9-20-17/h5-6,8-9,16H,4,7,10-15H2,1-3H3,(H,19,21).
What are the key properties of N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 333.48 g/mol, XLogP of 1.98, 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-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111220639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).