tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate

C21H33N5O3 — CID 111058670

IUPACtert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCCNC(=O)c1cccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H33N5O3/c1-5-9-23-18(27)17-8-6-7-16(14-17)15-24-19(22)25-10-12-26(13-11-25)20(28)29-21(2,3)4/h6-8,14H,5,9-13,15H2,1-4H3,(H2,22,24)(H,23,27)
InChIKeyBVTHGUOROYPHAT-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.19
Rot. Bonds5

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

tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111058670) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111058670
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Nametert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCCNC(=O)c1cccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H33N5O3/c1-5-9-23-18(27)17-8-6-7-16(14-17)15-24-19(22)25-10-12-26(13-11-25)20(28)29-21(2,3)4/h6-8,14H,5,9-13,15H2,1-4H3,(H2,22,24)(H,23,27)
InChIKeyBVTHGUOROYPHAT-UHFFFAOYSA-N
XLogP2.19
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111043070
tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064481
3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide
CID 110916099
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058626
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl N-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884862
ethyl 4-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329996
tert-butyl 3-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465807
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111058670) is tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate is CCCNC(=O)c1cccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is BVTHGUOROYPHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-5-9-23-18(27)17-8-6-7-16(14-17)15-24-19(22)25-10-12-26(13-11-25)20(28)29-21(2,3)4/h6-8,14H,5,9-13,15H2,1-4H3,(H2,22,24)(H,23,27).
What are the key properties of tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111058670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).