tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate

C20H32N4O4 — CID 111079463

IUPACtert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCOc1ccc(OCCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H32N4O4/c1-20(2,3)28-19(25)24-13-11-23(12-14-24)18(21)22-10-5-15-27-17-8-6-16(26-4)7-9-17/h6-9H,5,10-15H2,1-4H3,(H2,21,22)
InChIKeySHJWSVSQUHLMDK-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.33
Rot. Bonds6

About tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111079463) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111079463
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nametert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCOc1ccc(OCCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H32N4O4/c1-20(2,3)28-19(25)24-13-11-23(12-14-24)18(21)22-10-5-15-27-17-8-6-16(26-4)7-9-17/h6-9H,5,10-15H2,1-4H3,(H2,21,22)
InChIKeySHJWSVSQUHLMDK-UHFFFAOYSA-N
XLogP2.33
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate (CID 111079463) is tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate is COc1ccc(OCCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is SHJWSVSQUHLMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-20(2,3)28-19(25)24-13-11-23(12-14-24)18(21)22-10-5-15-27-17-8-6-16(26-4)7-9-17/h6-9H,5,10-15H2,1-4H3,(H2,21,22).
What are the key properties of tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111079463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).