N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide

C14H21N3O — CID 123910862

IUPACN'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide
SMILESCCCC(=O)CN/C(C)=N/Cc1ccc(N)cc1
InChIInChI=1S/C14H21N3O/c1-3-4-14(18)10-17-11(2)16-9-12-5-7-13(15)8-6-12/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17)
InChIKeyHDCVZCQWSGMLLI-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.15
Rot. Bonds6

About N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide

N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide (PubChem CID 123910862) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide.

Molecular Properties

Compound NameN'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide
PubChem CID123910862
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide
SMILESCCCC(=O)CN/C(C)=N/Cc1ccc(N)cc1
InChIInChI=1S/C14H21N3O/c1-3-4-14(18)10-17-11(2)16-9-12-5-7-13(15)8-6-12/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17)
InChIKeyHDCVZCQWSGMLLI-UHFFFAOYSA-N
XLogP2.15
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)hexan-3-one
CID 116605405
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]butanamide
CID 119549004
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]butanamide;hydrochloride
CID 119549003
1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea
CID 160735036
N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111061551
N-[4-[3-(4-aminophenyl)propanoylamino]phenyl]butanamide
CID 54795313
2-acetamido-N-[(4-aminophenyl)methyl]acetamide;methoxymethane
CID 143901890
4-amino-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 9070750
2-(4-aminophenyl)-N-(2-methylprop-2-enyl)acetamide
CID 114614956
N-propan-2-yl-N'-[[4-[[1-(propan-2-ylamino)ethylideneamino]methyl]phenyl]methyl]ethanimidamide
CID 162108259
2-(4-aminophenyl)acetic acid;propanoic acid
CID 175478961
bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid
CID 175843343

Frequently Asked Questions

What is the IUPAC name of N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide?
The IUPAC name of N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide (CID 123910862) is N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide.
What is the SMILES notation for N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide?
The canonical SMILES for N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide is CCCC(=O)CN/C(C)=N/Cc1ccc(N)cc1.
What is the InChIKey of N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide?
The InChIKey is HDCVZCQWSGMLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-4-14(18)10-17-11(2)16-9-12-5-7-13(15)8-6-12/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17).
What are the key properties of N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide?
N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide has a molecular weight of 247.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-aminophenyl)methyl]-N-(2-oxopentyl)ethanimidamide is sourced from PubChem (CID 123910862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).