tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate

C20H41N5O2 — CID 111774992

IUPACtert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate
SMILESC/N=C(\NCC(C)(C)NC(=O)OC(C)(C)C)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C20H41N5O2/c1-18(2,3)27-17(26)24-19(4,5)14-22-16(21-8)23-15-20(6,7)25-12-10-9-11-13-25/h9-15H2,1-8H3,(H,24,26)(H2,21,22,23)
InChIKeyURVRBQTUYNOVFQ-UHFFFAOYSA-N
MW383.58 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate (PubChem CID 111774992) has the molecular formula C20H41N5O2 and a molecular weight of 383.58 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate
PubChem CID111774992
Molecular FormulaC20H41N5O2
Molecular Weight383.58 g/mol
Exact Mass383.33
IUPAC Nametert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate
SMILESC/N=C(\NCC(C)(C)NC(=O)OC(C)(C)C)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C20H41N5O2/c1-18(2,3)27-17(26)24-19(4,5)14-22-16(21-8)23-15-20(6,7)25-12-10-9-11-13-25/h9-15H2,1-8H3,(H,24,26)(H2,21,22,23)
InChIKeyURVRBQTUYNOVFQ-UHFFFAOYSA-N
XLogP2.72
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111320565
tert-butyl N-[1-[(N,N'-dimethylcarbamimidoyl)amino]-2-methylpropan-2-yl]carbamate
CID 111498039
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320148
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320147
methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate
CID 111321504
2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111967484
tert-butyl N-[1-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate
CID 111776144
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 111320728
tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate
CID 111771600
3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111320173
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111320123
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321360

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate (CID 111774992) is tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate is C/N=C(\NCC(C)(C)NC(=O)OC(C)(C)C)NCC(C)(C)N1CCCCC1.
What is the InChIKey of tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate?
The InChIKey is URVRBQTUYNOVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O2/c1-18(2,3)27-17(26)24-19(4,5)14-22-16(21-8)23-15-20(6,7)25-12-10-9-11-13-25/h9-15H2,1-8H3,(H,24,26)(H2,21,22,23).
What are the key properties of tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate has a molecular weight of 383.58 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 111774992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).