4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide

C23H29ClN4O — CID 111075115

IUPAC4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\CC1CCCOC1c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClN4O/c24-20-8-10-21(11-9-20)27-12-14-28(15-13-27)23(25)26-17-19-7-4-16-29-22(19)18-5-2-1-3-6-18/h1-3,5-6,8-11,19,22H,4,7,12-17H2,(H2,25,26)
InChIKeyARXZGNNOPDDNJP-UHFFFAOYSA-N
MW412.97 g/mol
LogP3.94
Rot. Bonds4

About 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide

4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111075115) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111075115
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\CC1CCCOC1c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClN4O/c24-20-8-10-21(11-9-20)27-12-14-28(15-13-27)23(25)26-17-19-7-4-16-29-22(19)18-5-2-1-3-6-18/h1-3,5-6,8-11,19,22H,4,7,12-17H2,(H2,25,26)
InChIKeyARXZGNNOPDDNJP-UHFFFAOYSA-N
XLogP3.94
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-phenyloxan-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111075066
4-(4-chlorophenyl)-N'-[2-(oxan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110018760
4-(4-chlorophenyl)-N'-[3-(oxan-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110033350
3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide
CID 111815556
4-(4-fluorophenyl)-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide
CID 119120037
4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111068031
4-(4-fluorophenyl)-N'-[(2-hydroxycyclopentyl)methyl]piperazine-1-carboximidamide
CID 111802822
4-(4-chlorophenyl)-N'-[(1-ethylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111065570
4-(4-fluorophenyl)-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119120036
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207075
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956733
4-(4-fluorophenyl)-N'-(oxan-3-ylmethyl)piperazine-1-carboximidamide
CID 119119749

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide (CID 111075115) is 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide is N/C(=N\CC1CCCOC1c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is ARXZGNNOPDDNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c24-20-8-10-21(11-9-20)27-12-14-28(15-13-27)23(25)26-17-19-7-4-16-29-22(19)18-5-2-1-3-6-18/h1-3,5-6,8-11,19,22H,4,7,12-17H2,(H2,25,26).
What are the key properties of 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide?
4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 412.97 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111075115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).