tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate

C23H39N5O2 — CID 109459190

IUPACtert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate
SMILESCCN/C(=N\CCNC(=O)OC(C)(C)C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H39N5O2/c1-6-24-21(25-13-14-26-22(29)30-23(3,4)5)27-20-12-15-28(18(2)16-20)17-19-10-8-7-9-11-19/h7-11,18,20H,6,12-17H2,1-5H3,(H,26,29)(H2,24,25,27)
InChIKeyNPVRMBFFLNMHMR-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.12
Rot. Bonds7

About tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate

tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate (PubChem CID 109459190) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate
PubChem CID109459190
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Nametert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate
SMILESCCN/C(=N\CCNC(=O)OC(C)(C)C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H39N5O2/c1-6-24-21(25-13-14-26-22(29)30-23(3,4)5)27-20-12-15-28(18(2)16-20)17-19-10-8-7-9-11-19/h7-11,18,20H,6,12-17H2,1-5H3,(H,26,29)(H2,24,25,27)
InChIKeyNPVRMBFFLNMHMR-UHFFFAOYSA-N
XLogP3.12
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.12
H-Bond Donors ≤ 53
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

N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide
CID 109457500
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine
CID 109458700
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide
CID 109457793
N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 109457513
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 109459446
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 109458980
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109459255
2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 109458992
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109457833
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 109457816
3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109457532
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109458466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate (CID 109459190) is tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate is CCN/C(=N\CCNC(=O)OC(C)(C)C)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate?
The InChIKey is NPVRMBFFLNMHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-6-24-21(25-13-14-26-22(29)30-23(3,4)5)27-20-12-15-28(18(2)16-20)17-19-10-8-7-9-11-19/h7-11,18,20H,6,12-17H2,1-5H3,(H,26,29)(H2,24,25,27).
What are the key properties of tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate?
tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate has a molecular weight of 417.60 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate is sourced from PubChem (CID 109459190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).