N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide

C18H30N4O — CID 111094948

IUPACN-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCC(C)c1ccc(N/C(N)=N/CCNC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H30N4O/c1-6-13(2)14-7-9-15(10-8-14)22-17(19)21-12-11-20-16(23)18(3,4)5/h7-10,13H,6,11-12H2,1-5H3,(H,20,23)(H3,19,21,22)
InChIKeyVUBLVBCUEWLTSB-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.09
Rot. Bonds6

About N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111094948) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111094948
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC NameN-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCC(C)c1ccc(N/C(N)=N/CCNC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H30N4O/c1-6-13(2)14-7-9-15(10-8-14)22-17(19)21-12-11-20-16(23)18(3,4)5/h7-10,13H,6,11-12H2,1-5H3,(H,20,23)(H3,19,21,22)
InChIKeyVUBLVBCUEWLTSB-UHFFFAOYSA-N
XLogP3.09
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111095030
tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026934
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]furan-2-carboxamide
CID 111042765
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193
1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
CID 111811503
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094994
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111043011
N-[2-[[amino-(3,5-dimethylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111094961
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111095009
1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111800929

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide (CID 111094948) is N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide is CCC(C)c1ccc(N/C(N)=N/CCNC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is VUBLVBCUEWLTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-6-13(2)14-7-9-15(10-8-14)22-17(19)21-12-11-20-16(23)18(3,4)5/h7-10,13H,6,11-12H2,1-5H3,(H,20,23)(H3,19,21,22).
What are the key properties of N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 318.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111094948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).