N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide

C16H26N4O2 — CID 111094514

IUPACN-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
SMILESCOc1ccc(C/N=C(\N)NCCC(C)C)cc1NC(C)=O
InChIInChI=1S/C16H26N4O2/c1-11(2)7-8-18-16(17)19-10-13-5-6-15(22-4)14(9-13)20-12(3)21/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21)(H3,17,18,19)
InChIKeyNAQJHWJHFQOWTK-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.10
Rot. Bonds7

About N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide

N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide (PubChem CID 111094514) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
PubChem CID111094514
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC NameN-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
SMILESCOc1ccc(C/N=C(\N)NCCC(C)C)cc1NC(C)=O
InChIInChI=1S/C16H26N4O2/c1-11(2)7-8-18-16(17)19-10-13-5-6-15(22-4)14(9-13)20-12(3)21/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21)(H3,17,18,19)
InChIKeyNAQJHWJHFQOWTK-UHFFFAOYSA-N
XLogP2.10
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.10
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

methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111063803
N-[5-[[[amino-(octylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094525
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111095698
N-[5-[[[amino-(tert-butylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111094528
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
N-[5-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094511
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111101114
2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111076413
N-[2-methoxy-5-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111203231
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111805072
N-[5-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111401858
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035669

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide (CID 111094514) is N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide is COc1ccc(C/N=C(\N)NCCC(C)C)cc1NC(C)=O.
What is the InChIKey of N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide?
The InChIKey is NAQJHWJHFQOWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11(2)7-8-18-16(17)19-10-13-5-6-15(22-4)14(9-13)20-12(3)21/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21)(H3,17,18,19).
What are the key properties of N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide?
N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide has a molecular weight of 306.41 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 111094514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).