tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate

C17H33N3O2 — CID 111826537

IUPACtert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OC(C)(C)C)NC1CC1
InChIInChI=1S/C17H33N3O2/c1-5-18-16(20-14-11-12-14)19-13-9-7-6-8-10-15(21)22-17(2,3)4/h14H,5-13H2,1-4H3,(H2,18,19,20)
InChIKeyDYTMGLDZQIEJDE-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.00
Rot. Bonds9

About tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate

tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate (PubChem CID 111826537) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate
PubChem CID111826537
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OC(C)(C)C)NC1CC1
InChIInChI=1S/C17H33N3O2/c1-5-18-16(20-14-11-12-14)19-13-9-7-6-8-10-15(21)22-17(2,3)4/h14H,5-13H2,1-4H3,(H2,18,19,20)
InChIKeyDYTMGLDZQIEJDE-UHFFFAOYSA-N
XLogP3.00
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate
CID 110992531
tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111825927
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
N-cyclopropyl-4-[[(cyclopropylamino)-(ethylamino)methylidene]amino]butanamide
CID 110988911
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]carbamate
CID 110992747
tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 110989301
methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate
CID 111316336
tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884562
methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide
CID 111017678
tert-butyl 3-[[N-ethyl-N'-[4-(2-methoxyethoxy)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465432
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate?
The IUPAC name of tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate (CID 111826537) is tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate.
What is the SMILES notation for tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate?
The canonical SMILES for tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate is CCN/C(=N\CCCCCCC(=O)OC(C)(C)C)NC1CC1.
What is the InChIKey of tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate?
The InChIKey is DYTMGLDZQIEJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-5-18-16(20-14-11-12-14)19-13-9-7-6-8-10-15(21)22-17(2,3)4/h14H,5-13H2,1-4H3,(H2,18,19,20).
What are the key properties of tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate?
tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate has a molecular weight of 311.47 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate is sourced from PubChem (CID 111826537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).