3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide

C16H25N3O2 — CID 76926379

IUPAC3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide
SMILESCCC(C)N(CC)C(=O)C(Cc1ccccc1)C(N)=NO
InChIInChI=1S/C16H25N3O2/c1-4-12(3)19(5-2)16(20)14(15(17)18-21)11-13-9-7-6-8-10-13/h6-10,12,14,21H,4-5,11H2,1-3H3,(H2,17,18)
InChIKeyZZROKVXJSPPQCL-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.24
Rot. Bonds7

About 3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide

3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide (PubChem CID 76926379) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide.

Molecular Properties

Compound Name3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide
PubChem CID76926379
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide
SMILESCCC(C)N(CC)C(=O)C(Cc1ccccc1)C(N)=NO
InChIInChI=1S/C16H25N3O2/c1-4-12(3)19(5-2)16(20)14(15(17)18-21)11-13-9-7-6-8-10-13/h6-10,12,14,21H,4-5,11H2,1-3H3,(H2,17,18)
InChIKeyZZROKVXJSPPQCL-UHFFFAOYSA-N
XLogP2.24
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-benzyl-3-hydroxyimino-N,N-dipropylpropanamide
CID 76925880
3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide
CID 76926817
3-amino-2-benzyl-N-ethyl-3-hydroxyimino-N-(2-methoxyethyl)propanamide
CID 76924969
N-butan-2-yl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76926234
2-[[(2R)-2-amino-3-phenylpropanoyl]-butan-2-ylamino]acetic acid
CID 78985735
benzyl(butan-2-yl)carbamic acid
CID 18954164
2-[benzyl(ethyl)amino]-N'-hydroxybutanimidamide
CID 76915509
3-amino-2-benzyl-N-cyclobutyl-3-hydroxyiminopropanamide
CID 76943418
(2R)-2-amino-N-butan-2-yl-N-(2-methoxyethyl)-3-phenylpropanamide
CID 78985515
(2R)-2-amino-N-ethyl-N-(1-methoxypropan-2-yl)-3-phenylpropanamide
CID 78985414
N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide
CID 77027448
(2S)-2-amino-N-ethyl-N-(1-methoxypropan-2-yl)-3-phenylpropanamide
CID 61163368

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide?
The IUPAC name of 3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide (CID 76926379) is 3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide.
What is the SMILES notation for 3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide?
The canonical SMILES for 3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide is CCC(C)N(CC)C(=O)C(Cc1ccccc1)C(N)=NO.
What is the InChIKey of 3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide?
The InChIKey is ZZROKVXJSPPQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-12(3)19(5-2)16(20)14(15(17)18-21)11-13-9-7-6-8-10-13/h6-10,12,14,21H,4-5,11H2,1-3H3,(H2,17,18).
What are the key properties of 3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide?
3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide has a molecular weight of 291.39 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzyl-N-butan-2-yl-N-ethyl-3-hydroxyiminopropanamide is sourced from PubChem (CID 76926379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).