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

C19H30N4O2 — CID 111024926

IUPACtert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCc2ccccc2)CC1
InChIInChI=1S/C19H30N4O2/c1-19(2,3)25-18(24)23-14-12-22(13-15-23)17(20)21-11-7-10-16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H2,20,21)
InChIKeyNMCJRSZLWMZVOC-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.49
Rot. Bonds4

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

tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111024926) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111024926
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Nametert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCc2ccccc2)CC1
InChIInChI=1S/C19H30N4O2/c1-19(2,3)25-18(24)23-14-12-22(13-15-23)17(20)21-11-7-10-16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H2,20,21)
InChIKeyNMCJRSZLWMZVOC-UHFFFAOYSA-N
XLogP2.49
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110028875
tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111078745
tert-butyl 4-[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089933
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111082044
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206
tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099434
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate (CID 111024926) is tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is NMCJRSZLWMZVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-19(2,3)25-18(24)23-14-12-22(13-15-23)17(20)21-11-7-10-16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H2,20,21).
What are the key properties of tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 346.48 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111024926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).