tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate

C23H34N4O3 — CID 142338235

IUPACtert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate
SMILESC/N=C(/N=C(\C)c1cccc(C2CCCO2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34N4O3/c1-17(18-8-6-9-19(16-18)20-10-7-15-29-20)25-21(24-5)26-11-13-27(14-12-26)22(28)30-23(2,3)4/h6,8-9,16,20H,7,10-15H2,1-5H3/b24-21-,25-17+
InChIKeyOAEJYRBOHVYWMA-ZTGDYWFSSA-N
MW414.55 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 142338235) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate
PubChem CID142338235
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Nametert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate
SMILESC/N=C(/N=C(\C)c1cccc(C2CCCO2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34N4O3/c1-17(18-8-6-9-19(16-18)20-10-7-15-29-20)25-21(24-5)26-11-13-27(14-12-26)22(28)30-23(2,3)4/h6,8-9,16,20H,7,10-15H2,1-5H3/b24-21-,25-17+
InChIKeyOAEJYRBOHVYWMA-ZTGDYWFSSA-N
XLogP3.89
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
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 tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate (CID 142338235) is tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate is C/N=C(/N=C(\C)c1cccc(C2CCCO2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is OAEJYRBOHVYWMA-ZTGDYWFSSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-17(18-8-6-9-19(16-18)20-10-7-15-29-20)25-21(24-5)26-11-13-27(14-12-26)22(28)30-23(2,3)4/h6,8-9,16,20H,7,10-15H2,1-5H3/b24-21-,25-17+.
What are the key properties of tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 142338235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).