[5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate

C38H56N8O6 — CID 18397349

IUPAC[5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESNCCc1ccc(CNC(=O)N2CCN(C(=O)OC3CCCC(OC(=O)N4CCN(C(=O)NCc5ccc(CCN)cc5)CC4)CCC3)CC2)cc1
InChIInChI=1S/C38H56N8O6/c39-17-15-29-7-11-31(12-8-29)27-41-35(47)43-19-23-45(24-20-43)37(49)51-33-3-1-4-34(6-2-5-33)52-38(50)46-25-21-44(22-26-46)36(48)42-28-32-13-9-30(10-14-32)16-18-40/h7-14,33-34H,1-6,15-28,39-40H2,(H,41,47)(H,42,48)
InChIKeyOMABKSPJFNZJPU-UHFFFAOYSA-N
MW720.92 g/mol
LogP3.41
Rot. Bonds10

About [5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate

[5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 18397349) has the molecular formula C38H56N8O6 and a molecular weight of 720.92 g/mol. Its IUPAC name is [5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
PubChem CID18397349
Molecular FormulaC38H56N8O6
Molecular Weight720.92 g/mol
Exact Mass720.43
IUPAC Name[5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESNCCc1ccc(CNC(=O)N2CCN(C(=O)OC3CCCC(OC(=O)N4CCN(C(=O)NCc5ccc(CCN)cc5)CC4)CCC3)CC2)cc1
InChIInChI=1S/C38H56N8O6/c39-17-15-29-7-11-31(12-8-29)27-41-35(47)43-19-23-45(24-20-43)37(49)51-33-3-1-4-34(6-2-5-33)52-38(50)46-25-21-44(22-26-46)36(48)42-28-32-13-9-30(10-14-32)16-18-40/h7-14,33-34H,1-6,15-28,39-40H2,(H,41,47)(H,42,48)
InChIKeyOMABKSPJFNZJPU-UHFFFAOYSA-N
XLogP3.41
TPSA175.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.92
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-(2-aminoethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 79161738
cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 140996531
N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
CID 79161211
methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 108899356
4-(2-aminoethyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108867667
ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113107632
N-[(4-aminophenyl)methyl]-4-methylpiperidine-1-carboxamide
CID 79160564
2-amino-N-[(4-cyclopentyloxyphenyl)methyl]acetamide
CID 96676286
3-amino-N-[(4-cyclohexyloxyphenyl)methyl]propanamide
CID 119312788
N-[(4-cyclohexyloxyphenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443943
N-[[4-(2-aminoethyl)phenyl]methyl]cyclooctanecarboxamide
CID 65022816
[1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate
CID 68559145

Frequently Asked Questions

What is the IUPAC name of [5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of [5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate (CID 18397349) is [5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for [5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for [5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate is NCCc1ccc(CNC(=O)N2CCN(C(=O)OC3CCCC(OC(=O)N4CCN(C(=O)NCc5ccc(CCN)cc5)CC4)CCC3)CC2)cc1.
What is the InChIKey of [5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is OMABKSPJFNZJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N8O6/c39-17-15-29-7-11-31(12-8-29)27-41-35(47)43-19-23-45(24-20-43)37(49)51-33-3-1-4-34(6-2-5-33)52-38(50)46-25-21-44(22-26-46)36(48)42-28-32-13-9-30(10-14-32)16-18-40/h7-14,33-34H,1-6,15-28,39-40H2,(H,41,47)(H,42,48).
What are the key properties of [5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
[5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 720.92 g/mol, XLogP of 3.41, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[[4-(2-aminoethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 18397349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).