N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

C17H26N4O2 — CID 111083043

IUPACN-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCC(C)(C)N/C(N)=N/Cc1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C17H26N4O2/c1-17(2,3)21-16(18)19-11-12-6-4-7-13(10-12)20-15(22)14-8-5-9-23-14/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H,20,22)(H3,18,19,21)
InChIKeyJPZZQZDOPUDVHF-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.01
Rot. Bonds4

About N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111083043) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111083043
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC NameN-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCC(C)(C)N/C(N)=N/Cc1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C17H26N4O2/c1-17(2,3)21-16(18)19-11-12-6-4-7-13(10-12)20-15(22)14-8-5-9-23-14/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H,20,22)(H3,18,19,21)
InChIKeyJPZZQZDOPUDVHF-UHFFFAOYSA-N
XLogP2.01
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111083065
N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111044874
N-[3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111623425
N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
CID 43601839
N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111178604
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110952623
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111709691
N-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111256464

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111083043) is N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is CC(C)(C)N/C(N)=N/Cc1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is JPZZQZDOPUDVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-17(2,3)21-16(18)19-11-12-6-4-7-13(10-12)20-15(22)14-8-5-9-23-14/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H,20,22)(H3,18,19,21).
What are the key properties of N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111083043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).