tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate

C14H27N3O4 — CID 57088902

IUPACtert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O4/c1-8-9-17(12(19)21-14(5,6)7)10(15)16-11(18)20-13(2,3)4/h8-9H2,1-7H3,(H2,15,16,18)
InChIKeyDOJLCTRRWBWGTN-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate

tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate (PubChem CID 57088902) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
PubChem CID57088902
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Nametert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O4/c1-8-9-17(12(19)21-14(5,6)7)10(15)16-11(18)20-13(2,3)4/h8-9H2,1-7H3,(H2,15,16,18)
InChIKeyDOJLCTRRWBWGTN-UHFFFAOYSA-N
XLogP2.88
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
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 2-amino-5,6-dihydropyrimidine-1(4H)-carboxylate
CID 45089505
tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10947006
t-Butyl 2-(t-butylamino)-5,6-dihydropyrimidine-1(4h)-carboxylate
CID 169502401
tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-prop-2-enylcarbamate
CID 11098582
tert-butyl N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-sulfanylethyl)carbamate
CID 19066802
Tert-butyl 2-amino-4,5,6,7-tetrahydro-1,3-diazepine-1-carboxylate
CID 20622497
Ethyl bis-Boc-Guanidine
CID 53718345
tert-butyl N-(3-aminopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 53728618
tert-butyl N-methyl-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 54323354
3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propanoic acid
CID 54399170
tert-butyl N-(3-bromopropyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 54549414
N,N'-di-tert-butoxycarbonylagmatine
CID 57011919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate (CID 57088902) is tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate?
The InChIKey is DOJLCTRRWBWGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-8-9-17(12(19)21-14(5,6)7)10(15)16-11(18)20-13(2,3)4/h8-9H2,1-7H3,(H2,15,16,18).
What are the key properties of tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate?
tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate has a molecular weight of 301.39 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate is sourced from PubChem (CID 57088902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).