tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate

C22H36N4O2 — CID 111198792

IUPACtert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(\NCCCc1ccccc1)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H36N4O2/c1-22(2,3)28-21(27)26-15-12-19(13-16-26)17-25-20(23-4)24-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,19H,8,11-17H2,1-4H3,(H2,23,24,25)
InChIKeyLVVZAMFDGXNLIF-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.43
Rot. Bonds6

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

tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111198792) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111198792
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Nametert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(\NCCCc1ccccc1)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H36N4O2/c1-22(2,3)28-21(27)26-15-12-19(13-16-26)17-25-20(23-4)24-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,19H,8,11-17H2,1-4H3,(H2,23,24,25)
InChIKeyLVVZAMFDGXNLIF-UHFFFAOYSA-N
XLogP3.43
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
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'}

Analyze tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-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

2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199289
tert-butyl 4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111340872
tert-butyl 4-[[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111670656
tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111629314
tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111406981
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111136336
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199535
tert-butyl 4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111360873
tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111393178
tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate
CID 111782214
1-(cyclopropylmethyl)-2-methyl-3-(5-phenylpentyl)guanidine
CID 111868598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111198792) is tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate is C/N=C(\NCCCc1ccccc1)NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is LVVZAMFDGXNLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-22(2,3)28-21(27)26-15-12-19(13-16-26)17-25-20(23-4)24-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,19H,8,11-17H2,1-4H3,(H2,23,24,25).
What are the key properties of tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 388.56 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111198792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).