tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate

C19H31N5O2 — CID 110962149

IUPACtert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H31N5O2/c1-19(2,3)26-18(25)22-11-10-21-17(20-4)24-14-12-23(13-15-24)16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3,(H,20,21)(H,22,25)
InChIKeyCKNKXVMTMBHGOS-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.91
Rot. Bonds4

About tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate (PubChem CID 110962149) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate
PubChem CID110962149
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Nametert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H31N5O2/c1-19(2,3)26-18(25)22-11-10-21-17(20-4)24-14-12-23(13-15-24)16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3,(H,20,21)(H,22,25)
InChIKeyCKNKXVMTMBHGOS-UHFFFAOYSA-N
XLogP1.91
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111149232
tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883727
N-(2-methoxyethyl)-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961380
N'-methyl-4-phenyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111546845
N,N-dimethyl-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961891
N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961532
tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111911081
tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111887321
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961518
N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 111546909
N-[2-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111186890
tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111723154

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate (CID 110962149) is tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)N1CCN(c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate?
The InChIKey is CKNKXVMTMBHGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-19(2,3)26-18(25)22-11-10-21-17(20-4)24-14-12-23(13-15-24)16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3,(H,20,21)(H,22,25).
What are the key properties of tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate has a molecular weight of 361.49 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 110962149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).