N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide

C25H35N5O — CID 134108610

IUPACN'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide
SMILESCN1CCN(/C(=N\[C@H]2CCCC[C@@H]2N)Nc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C25H35N5O/c1-29-15-17-30(18-16-29)25(28-24-10-6-5-9-23(24)26)27-21-11-13-22(14-12-21)31-19-20-7-3-2-4-8-20/h2-4,7-8,11-14,23-24H,5-6,9-10,15-19,26H2,1H3,(H,27,28)/t23-,24-/m0/s1
InChIKeyHWMGNBDHTAZCAY-ZEQRLZLVSA-N
MW421.59 g/mol
LogP3.55
Rot. Bonds5

About N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide

N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide (PubChem CID 134108610) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide
PubChem CID134108610
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC NameN'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide
SMILESCN1CCN(/C(=N\[C@H]2CCCC[C@@H]2N)Nc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C25H35N5O/c1-29-15-17-30(18-16-29)25(28-24-10-6-5-9-23(24)26)27-21-11-13-22(14-12-21)31-19-20-7-3-2-4-8-20/h2-4,7-8,11-14,23-24H,5-6,9-10,15-19,26H2,1H3,(H,27,28)/t23-,24-/m0/s1
InChIKeyHWMGNBDHTAZCAY-ZEQRLZLVSA-N
XLogP3.55
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide (CID 134108610) is N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide is CN1CCN(/C(=N\[C@H]2CCCC[C@@H]2N)Nc2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is HWMGNBDHTAZCAY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H35N5O/c1-29-15-17-30(18-16-29)25(28-24-10-6-5-9-23(24)26)27-21-11-13-22(14-12-21)31-19-20-7-3-2-4-8-20/h2-4,7-8,11-14,23-24H,5-6,9-10,15-19,26H2,1H3,(H,27,28)/t23-,24-/m0/s1.
What are the key properties of N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide?
N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 421.59 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,2S)-2-aminocyclohexyl]-4-methyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 134108610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).