tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C14H26BrN3O4 — CID 54549414

IUPACtert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(CCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26BrN3O4/c1-13(2,3)21-11(19)17-10(16)18(9-7-8-15)12(20)22-14(4,5)6/h7-9H2,1-6H3,(H2,16,17,19)
InChIKeyZIVMWTCYDBEJON-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 54549414) has the molecular formula C14H26BrN3O4 and a molecular weight of 380.28 g/mol. Its IUPAC name is tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID54549414
Molecular FormulaC14H26BrN3O4
Molecular Weight380.28 g/mol
Exact Mass379.11
IUPAC Nametert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(CCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26BrN3O4/c1-13(2,3)21-11(19)17-10(16)18(9-7-8-15)12(20)22-14(4,5)6/h7-9H2,1-6H3,(H2,16,17,19)
InChIKeyZIVMWTCYDBEJON-UHFFFAOYSA-N
XLogP3.26
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-amino-5,6-dihydropyrimidine-1(4H)-carboxylate
CID 45089505
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CID 10947006
Tert-butyl 2-amino-4,5,6,7-tetrahydro-1,3-diazepine-1-carboxylate
CID 20622497
tert-butyl N-(5-bromopentyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
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Ethyl bis-Boc-Guanidine
CID 53718345
tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
CID 57088902
tert-butyl N-(4-bromobutyl)-N-[N-(4-bromobutyl)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 124120821
tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane
CID 142077527
tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-bromohex-3-ynyl)carbamate
CID 153518657
tert-butyl N-(3-bromopropyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173328394
4-bromobutyl-[N-(4-bromobutyl)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 173660361
tert-butyl N-butyl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10734125

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 54549414) is tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N=C(N)N(CCCBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is ZIVMWTCYDBEJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrN3O4/c1-13(2,3)21-11(19)17-10(16)18(9-7-8-15)12(20)22-14(4,5)6/h7-9H2,1-6H3,(H2,16,17,19).
What are the key properties of tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 380.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 54549414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).