N-(2-amino-2-iminoethyl)-4-propylbenzamide

C12H17N3O — CID 143970180

IUPACN-(2-amino-2-iminoethyl)-4-propylbenzamide
SMILES[H]/N=C(\N)CNC(=O)c1ccc(CCC)cc1
InChIInChI=1S/C12H17N3O/c1-2-3-9-4-6-10(7-5-9)12(16)15-8-11(13)14/h4-7H,2-3,8H2,1H3,(H3,13,14)(H,15,16)
InChIKeyILQVYBBUBUAFTK-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.30
Rot. Bonds5

About N-(2-amino-2-iminoethyl)-4-propylbenzamide

N-(2-amino-2-iminoethyl)-4-propylbenzamide (PubChem CID 143970180) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-4-propylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-iminoethyl)-4-propylbenzamide
PubChem CID143970180
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN-(2-amino-2-iminoethyl)-4-propylbenzamide
SMILES[H]/N=C(\N)CNC(=O)c1ccc(CCC)cc1
InChIInChI=1S/C12H17N3O/c1-2-3-9-4-6-10(7-5-9)12(16)15-8-11(13)14/h4-7H,2-3,8H2,1H3,(H3,13,14)(H,15,16)
InChIKeyILQVYBBUBUAFTK-UHFFFAOYSA-N
XLogP1.30
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.30
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-(2-amino-2-iminoethyl)-4-octylbenzamide
CID 44544128
N-(2-aminoethyl)-4-propylbenzamide;hydrochloride
CID 119384783
N-[2-(4-aminophenyl)ethyl]-4-propylbenzamide
CID 119549241
N'-hydroxy-4-propylbenzohydrazide
CID 18359035
N-pentyl-4-propylbenzamide
CID 70894308
[2-oxo-2-(4-propylphenyl)ethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880376
N-(2-amino-2-oxoethyl)-4-ethylbenzamide
CID 60668438
N-hexyl-4-propylbenzamide
CID 70894310
[2-oxo-2-(4-propylphenyl)ethyl] 2-benzamidoacetate
CID 7783022
N-(3-amino-2-methylpropyl)-4-propylbenzamide;hydrochloride
CID 119995304
N-[3-(methylamino)propyl]-4-propylbenzamide;hydrochloride
CID 119433201
3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid
CID 140527007

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-iminoethyl)-4-propylbenzamide?
The IUPAC name of N-(2-amino-2-iminoethyl)-4-propylbenzamide (CID 143970180) is N-(2-amino-2-iminoethyl)-4-propylbenzamide.
What is the SMILES notation for N-(2-amino-2-iminoethyl)-4-propylbenzamide?
The canonical SMILES for N-(2-amino-2-iminoethyl)-4-propylbenzamide is [H]/N=C(\N)CNC(=O)c1ccc(CCC)cc1.
What is the InChIKey of N-(2-amino-2-iminoethyl)-4-propylbenzamide?
The InChIKey is ILQVYBBUBUAFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-3-9-4-6-10(7-5-9)12(16)15-8-11(13)14/h4-7H,2-3,8H2,1H3,(H3,13,14)(H,15,16).
What are the key properties of N-(2-amino-2-iminoethyl)-4-propylbenzamide?
N-(2-amino-2-iminoethyl)-4-propylbenzamide has a molecular weight of 219.29 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-iminoethyl)-4-propylbenzamide is sourced from PubChem (CID 143970180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).