N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide

C17H28N4O2 — CID 110945734

IUPACN-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide
SMILESCCN/C(=N\CCOc1cccc(NC(C)=O)c1)NC(C)CC
InChIInChI=1S/C17H28N4O2/c1-5-13(3)20-17(18-6-2)19-10-11-23-16-9-7-8-15(12-16)21-14(4)22/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyCJKSZSWTTCNKER-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.38
Rot. Bonds8

About N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide

N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide (PubChem CID 110945734) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide
PubChem CID110945734
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC NameN-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide
SMILESCCN/C(=N\CCOc1cccc(NC(C)=O)c1)NC(C)CC
InChIInChI=1S/C17H28N4O2/c1-5-13(3)20-17(18-6-2)19-10-11-23-16-9-7-8-15(12-16)21-14(4)22/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyCJKSZSWTTCNKER-UHFFFAOYSA-N
XLogP2.38
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.38
H-Bond Donors ≤ 53
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

N-[3-[2-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111171725
1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110943608
N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111943840
N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111692451
N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111395809
N-[3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111169428
N-[3-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110963758
1-butan-2-yl-3-ethyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111545502
N-[3-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111405693
N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 110943906
N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110954521
N-[3-[2-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]ethoxy]phenyl]acetamide
CID 111211101

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide (CID 110945734) is N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide is CCN/C(=N\CCOc1cccc(NC(C)=O)c1)NC(C)CC.
What is the InChIKey of N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide?
The InChIKey is CJKSZSWTTCNKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-5-13(3)20-17(18-6-2)19-10-11-23-16-9-7-8-15(12-16)21-14(4)22/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,21,22)(H2,18,19,20).
What are the key properties of N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide?
N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide has a molecular weight of 320.44 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 110945734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).