N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide

C17H28N4O — CID 110943906

IUPACN-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CCc1ccc(NC(C)=O)cc1)NC(C)CC
InChIInChI=1S/C17H28N4O/c1-5-13(3)20-17(18-6-2)19-12-11-15-7-9-16(10-8-15)21-14(4)22/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyKADOSJDIIHOTDB-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.54
Rot. Bonds7

About N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide

N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide (PubChem CID 110943906) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
PubChem CID110943906
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC NameN-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CCc1ccc(NC(C)=O)cc1)NC(C)CC
InChIInChI=1S/C17H28N4O/c1-5-13(3)20-17(18-6-2)19-12-11-15-7-9-16(10-8-15)21-14(4)22/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyKADOSJDIIHOTDB-UHFFFAOYSA-N
XLogP2.54
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[4-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111127381
N-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110945633
1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110943049
N-[4-[2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]phenyl]acetamide
CID 111171451
N-[4-[2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111649352
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
N-[4-[2-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111344979
N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111248291
tert-butyl N-[2-[[N'-[2-(4-acetamidophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885151
N-[3-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide
CID 110945734
N-[4-[2-[[N-ethyl-N'-(5-methylhexyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111580133

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide (CID 110943906) is N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide is CCN/C(=N\CCc1ccc(NC(C)=O)cc1)NC(C)CC.
What is the InChIKey of N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide?
The InChIKey is KADOSJDIIHOTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-5-13(3)20-17(18-6-2)19-12-11-15-7-9-16(10-8-15)21-14(4)22/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,22)(H2,18,19,20).
What are the key properties of N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide has a molecular weight of 304.44 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 110943906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).