tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate

C17H32N4O4 — CID 53330323

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCC1CCNCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N4O4/c1-16(2,3)24-14(22)20-13(21-15(23)25-17(4,5)6)19-11-12-7-9-18-10-8-12/h12,18H,7-11H2,1-6H3,(H2,19,20,21,22,23)
InChIKeySUJMAWGPZBOIPY-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate (PubChem CID 53330323) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate
PubChem CID53330323
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCC1CCNCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N4O4/c1-16(2,3)24-14(22)20-13(21-15(23)25-17(4,5)6)19-11-12-7-9-18-10-8-12/h12,18H,7-11H2,1-6H3,(H2,19,20,21,22,23)
InChIKeySUJMAWGPZBOIPY-UHFFFAOYSA-N
XLogP2.39
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[(3S)-pyrrolidin-3-yl]methyl]carbamimidoyl]carbamate
CID 53330326
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 101358102
tert-butyl N-[2-(2-piperidin-4-ylethylamino)ethyl]carbamate
CID 163448402
butanedioic acid;tert-butyl N-(2-piperidin-4-ylethyl)carbamate
CID 19020689
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
CID 57211692
tert-butyl N-[4-(piperidin-4-ylmethylamino)butan-2-yl]carbamate
CID 107246993
tert-butyl N-[N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-N'-(cyclohexylmethyl)carbamimidoyl]carbamate
CID 11122462
tert-butyl N-[3-(2-piperidin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 176897655
3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 102581444
tert-butyl N-piperidin-4-ylcarbamate;formic acid
CID 22990009
tert-butyl N-[4-(hydroxymethyl)piperidin-2-yl]carbamate
CID 174527062
tert-butyl N-(5-fluoroazepan-4-yl)carbamate
CID 86680071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate (CID 53330323) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCC1CCNCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate?
The InChIKey is SUJMAWGPZBOIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O4/c1-16(2,3)24-14(22)20-13(21-15(23)25-17(4,5)6)19-11-12-7-9-18-10-8-12/h12,18H,7-11H2,1-6H3,(H2,19,20,21,22,23).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate has a molecular weight of 356.47 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(piperidin-4-ylmethyl)carbamimidoyl]carbamate is sourced from PubChem (CID 53330323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).