cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate

C22H34N6O3 — CID 140996531

IUPACcyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESNC(N)=Nc1ccc(CNC(=O)N2CCN(C(=O)OC3CCCCCCC3)CC2)cc1
InChIInChI=1S/C22H34N6O3/c23-20(24)26-18-10-8-17(9-11-18)16-25-21(29)27-12-14-28(15-13-27)22(30)31-19-6-4-2-1-3-5-7-19/h8-11,19H,1-7,12-16H2,(H,25,29)(H4,23,24,26)
InChIKeyDBCJCAUXOLQIFH-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.67
Rot. Bonds4

About cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate

cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 140996531) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate
PubChem CID140996531
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Namecyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESNC(N)=Nc1ccc(CNC(=O)N2CCN(C(=O)OC3CCCCCCC3)CC2)cc1
InChIInChI=1S/C22H34N6O3/c23-20(24)26-18-10-8-17(9-11-18)16-25-21(29)27-12-14-28(15-13-27)22(30)31-19-6-4-2-1-3-5-7-19/h8-11,19H,1-7,12-16H2,(H,25,29)(H4,23,24,26)
InChIKeyDBCJCAUXOLQIFH-UHFFFAOYSA-N
XLogP2.67
TPSA126.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.67
H-Bond Donors ≤ 53
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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Related Compounds

[5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 18397349
[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate
CID 54013125
ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113107632
4-cyclohexyl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113104600
N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide
CID 59081490
methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 108899356
N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
CID 79161211
N-[(4-cyclohexyloxyphenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443943
N-benzylazonane-1-carboxamide
CID 130689649
N-[[4-(2-aminoethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 79161738
N-[(4-aminophenyl)methyl]-4-methylpiperidine-1-carboxamide
CID 79160564
2-amino-N-[(4-cyclopentyloxyphenyl)methyl]acetamide
CID 96676286

Frequently Asked Questions

What is the IUPAC name of cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate (CID 140996531) is cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate is NC(N)=Nc1ccc(CNC(=O)N2CCN(C(=O)OC3CCCCCCC3)CC2)cc1.
What is the InChIKey of cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is DBCJCAUXOLQIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3/c23-20(24)26-18-10-8-17(9-11-18)16-25-21(29)27-12-14-28(15-13-27)22(30)31-19-6-4-2-1-3-5-7-19/h8-11,19H,1-7,12-16H2,(H,25,29)(H4,23,24,26).
What are the key properties of cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 140996531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).