tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C16H30BrN3O4 — CID 173328405

IUPACtert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCCCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30BrN3O4/c1-15(2,3)23-13(21)19-12(18)20(11-9-7-8-10-17)14(22)24-16(4,5)6/h7-11H2,1-6H3,(H2,18,19,21)
InChIKeyBTMDHMPUAWSXJQ-UHFFFAOYSA-N
MW408.34 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 173328405) has the molecular formula C16H30BrN3O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID173328405
Molecular FormulaC16H30BrN3O4
Molecular Weight408.34 g/mol
Exact Mass407.14
IUPAC Nametert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCCCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30BrN3O4/c1-15(2,3)23-13(21)19-12(18)20(11-9-7-8-10-17)14(22)24-16(4,5)6/h7-11H2,1-6H3,(H2,18,19,21)
InChIKeyBTMDHMPUAWSXJQ-UHFFFAOYSA-N
XLogP4.25
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 141206098
tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10738534
tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 177419932
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
CID 141206096
tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 139533782
tert-butyl N-[(2-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 177409125
tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173372463
[N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 173312349
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate
CID 173328235
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 173328405) is tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCCCCBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is BTMDHMPUAWSXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrN3O4/c1-15(2,3)23-13(21)19-12(18)20(11-9-7-8-10-17)14(22)24-16(4,5)6/h7-11H2,1-6H3,(H2,18,19,21).
What are the key properties of tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 408.34 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 173328405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).