N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide

C16H24N4O — CID 111061551

IUPACN-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(NC(=O)CCC)cc1
InChIInChI=1S/C16H24N4O/c1-4-5-15(21)20-14-8-6-13(7-9-14)11-19-16(17)18-10-12(2)3/h6-9H,2,4-5,10-11H2,1,3H3,(H,20,21)(H3,17,18,19)
InChIKeyZQVMFNKHSQZWFY-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.41
Rot. Bonds7

About N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide

N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide (PubChem CID 111061551) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide
PubChem CID111061551
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC NameN-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(NC(=O)CCC)cc1
InChIInChI=1S/C16H24N4O/c1-4-5-15(21)20-14-8-6-13(7-9-14)11-19-16(17)18-10-12(2)3/h6-9H,2,4-5,10-11H2,1,3H3,(H,20,21)(H3,17,18,19)
InChIKeyZQVMFNKHSQZWFY-UHFFFAOYSA-N
XLogP2.41
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.41
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040496
1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111067290
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048537
N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061536
N-[4-[[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111598861
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048439
N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 75532951
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071184
5-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111601335
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110965358
N-[4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111124938

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide (CID 111061551) is N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide is C=C(C)CN/C(N)=N/Cc1ccc(NC(=O)CCC)cc1.
What is the InChIKey of N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide?
The InChIKey is ZQVMFNKHSQZWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-4-5-15(21)20-14-8-6-13(7-9-14)11-19-16(17)18-10-12(2)3/h6-9H,2,4-5,10-11H2,1,3H3,(H,20,21)(H3,17,18,19).
What are the key properties of N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide?
N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide has a molecular weight of 288.40 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111061551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).