tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

C23H46N6O4 — CID 54757820

IUPACtert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESC/C(N)=N\CCCN(CCCN(CCC/N=C(\C)N)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H46N6O4/c1-18(24)26-12-9-14-28(20(30)32-22(3,4)5)16-11-17-29(15-10-13-27-19(2)25)21(31)33-23(6,7)8/h9-17H2,1-8H3,(H2,24,26)(H2,25,27)
InChIKeyVKGSHJVXHZJWGS-UHFFFAOYSA-N
MW470.66 g/mol
LogP3.39
Rot. Bonds12

About tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (PubChem CID 54757820) has the molecular formula C23H46N6O4 and a molecular weight of 470.66 g/mol. Its IUPAC name is tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
PubChem CID54757820
Molecular FormulaC23H46N6O4
Molecular Weight470.66 g/mol
Exact Mass470.36
IUPAC Nametert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESC/C(N)=N\CCCN(CCCN(CCC/N=C(\C)N)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H46N6O4/c1-18(24)26-12-9-14-28(20(30)32-22(3,4)5)16-11-17-29(15-10-13-27-19(2)25)21(31)33-23(6,7)8/h9-17H2,1-8H3,(H2,24,26)(H2,25,27)
InChIKeyVKGSHJVXHZJWGS-UHFFFAOYSA-N
XLogP3.39
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-imino-1,4-diazepane-1-carboxylate
CID 22617733
Tert-butyl 3-amino-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
CID 54517350
Tert-butyl 3-amino-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride
CID 67761707
tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate
CID 156662452
tert-butyl N-(3-amino-3-iminopropyl)-N-ethylcarbamate
CID 64403107
tert-butyl 6-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397868
tert-butyl 6-[3-(diethylamino)propylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397882
tert-butyl 6-[2-[ethyl(propyl)amino]ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 105969100
tert-butyl N-[3-[[amino-[[N'-[3-[[amino-(1-aminoethylideneamino)methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate
CID 162221694

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (CID 54757820) is tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is C/C(N)=N\CCCN(CCCN(CCC/N=C(\C)N)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The InChIKey is VKGSHJVXHZJWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N6O4/c1-18(24)26-12-9-14-28(20(30)32-22(3,4)5)16-11-17-29(15-10-13-27-19(2)25)21(31)33-23(6,7)8/h9-17H2,1-8H3,(H2,24,26)(H2,25,27).
What are the key properties of tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate has a molecular weight of 470.66 g/mol, XLogP of 3.39, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-aminoethylideneamino)propyl]-N-[3-[3-(1-aminoethylideneamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is sourced from PubChem (CID 54757820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).