tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

C15H31N5O3 — CID 111886315

IUPACtert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(/NCCCNC(=O)OC(C)(C)C)NCCC(=O)N(C)C
InChIInChI=1S/C15H31N5O3/c1-15(2,3)23-14(22)19-10-7-9-17-13(16-4)18-11-8-12(21)20(5)6/h7-11H2,1-6H3,(H,19,22)(H2,16,17,18)
InChIKeySIORULQGVSZHBT-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.54
Rot. Bonds7

About tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111886315) has the molecular formula C15H31N5O3 and a molecular weight of 329.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111886315
Molecular FormulaC15H31N5O3
Molecular Weight329.45 g/mol
Exact Mass329.24
IUPAC Nametert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(/NCCCNC(=O)OC(C)(C)C)NCCC(=O)N(C)C
InChIInChI=1S/C15H31N5O3/c1-15(2,3)23-14(22)19-10-7-9-17-13(16-4)18-11-8-12(21)20(5)6/h7-11H2,1-6H3,(H,19,22)(H2,16,17,18)
InChIKeySIORULQGVSZHBT-UHFFFAOYSA-N
XLogP0.54
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.54
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

tert-butyl N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate
CID 112000665
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]carbamate
CID 112000667
tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate
CID 22594321
tert-butyl N-(3-aminopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 53728618
tert-butyl N-(3-aminopropyl)-N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 87528498
tert-butyl N-[3-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]propyl]carbamate
CID 91029030
tert-butyl N-[3-[4,5-dihydro-1H-imidazol-2-yl(propyl)amino]propyl]carbamate
CID 118689352
tert-butyl N-[3-[carbamimidoyl(propyl)amino]propyl]carbamate
CID 118689358
tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate
CID 118689368
tert-butyl N-(4-amino-1-methyl-6-oxo-4,5-dihydropyrimidin-2-yl)carbamate
CID 143378144
tert-butyl N-[3-[[amino(methoxy)methylidene]amino]-3-oxopropyl]carbamate
CID 165125174
tert-butyl N-(3-aminopropyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173187409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111886315) is tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(/NCCCNC(=O)OC(C)(C)C)NCCC(=O)N(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is SIORULQGVSZHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O3/c1-15(2,3)23-14(22)19-10-7-9-17-13(16-4)18-11-8-12(21)20(5)6/h7-11H2,1-6H3,(H,19,22)(H2,16,17,18).
What are the key properties of tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 329.45 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).