N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

C22H39N5O — CID 111185280

IUPACN'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCCCCN(C)C)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H39N5O/c1-4-23-22(24-14-10-6-5-7-11-15-25(2)3)27-18-16-26(17-19-27)20-12-8-9-13-21(20)28/h8-9,12-13,28H,4-7,10-11,14-19H2,1-3H3,(H,23,24)
InChIKeyYYCYTFTUPSDUQU-UHFFFAOYSA-N
MW389.59 g/mol
LogP2.99
Rot. Bonds10

About N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (PubChem CID 111185280) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
PubChem CID111185280
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC NameN'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCCCCN(C)C)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H39N5O/c1-4-23-22(24-14-10-6-5-7-11-15-25(2)3)27-18-16-26(17-19-27)20-12-8-9-13-21(20)28/h8-9,12-13,28H,4-7,10-11,14-19H2,1-3H3,(H,23,24)
InChIKeyYYCYTFTUPSDUQU-UHFFFAOYSA-N
XLogP2.99
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.99
H-Bond Donors ≤ 52
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'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
N'-[3-(dimethylamino)propyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133312
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111186292
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide
CID 111184370
N'-(3-butoxypropyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185673
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185870
N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184980
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533
N'-(cyclopropylmethyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184808
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184874
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide
CID 111185994
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427634

Frequently Asked Questions

What is the IUPAC name of N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (CID 111185280) is N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\CCCCCCCN(C)C)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The InChIKey is YYCYTFTUPSDUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-4-23-22(24-14-10-6-5-7-11-15-25(2)3)27-18-16-26(17-19-27)20-12-8-9-13-21(20)28/h8-9,12-13,28H,4-7,10-11,14-19H2,1-3H3,(H,23,24).
What are the key properties of N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide has a molecular weight of 389.59 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111185280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).