tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate

C16H33N5O3 — CID 111885811

IUPACtert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(/NCCCNC(=O)OC(C)(C)C)NCCNC(=O)C(C)C
InChIInChI=1S/C16H33N5O3/c1-12(2)13(22)18-10-11-20-14(17-6)19-8-7-9-21-15(23)24-16(3,4)5/h12H,7-11H2,1-6H3,(H,18,22)(H,21,23)(H2,17,19,20)
InChIKeyRRRHSQXMFQPGLR-UHFFFAOYSA-N
MW343.47 g/mol
LogP0.84
Rot. Bonds8

About tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111885811) has the molecular formula C16H33N5O3 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111885811
Molecular FormulaC16H33N5O3
Molecular Weight343.47 g/mol
Exact Mass343.26
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(/NCCCNC(=O)OC(C)(C)C)NCCNC(=O)C(C)C
InChIInChI=1S/C16H33N5O3/c1-12(2)13(22)18-10-11-20-14(17-6)19-8-7-9-21-15(23)24-16(3,4)5/h12H,7-11H2,1-6H3,(H,18,22)(H,21,23)(H2,17,19,20)
InChIKeyRRRHSQXMFQPGLR-UHFFFAOYSA-N
XLogP0.84
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 50.84
H-Bond Donors ≤ 54
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-propan-2-ylcarbamimidoyl)amino]propyl]carbamate;hydroiodide
CID 111124266
methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111887494
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886143
tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886359
tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 111993223
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886288
tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111204105
tert-butyl N-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886369
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885517
tert-butyl N-[3-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate (CID 111885811) is tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate is C/N=C(/NCCCNC(=O)OC(C)(C)C)NCCNC(=O)C(C)C.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is RRRHSQXMFQPGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O3/c1-12(2)13(22)18-10-11-20-14(17-6)19-8-7-9-21-15(23)24-16(3,4)5/h12H,7-11H2,1-6H3,(H,18,22)(H,21,23)(H2,17,19,20).
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 343.47 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111885811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).