(4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one

C13H18N2O3 — CID 174640734

IUPAC(4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one
SMILES[H]/N=C(\C[C@@H](C)N)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C13H18N2O3/c1-8(14)7-9(15)13(16)12-10(17-2)5-4-6-11(12)18-3/h4-6,8,15H,7,14H2,1-3H3/b15-9+/t8-/m1/s1
InChIKeyIZIBOQFNXNZMON-CCMDUDBRSA-N
MW250.30 g/mol
LogP1.64
Rot. Bonds6

About (4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one

(4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one (PubChem CID 174640734) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one.

Molecular Properties

Compound Name(4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one
PubChem CID174640734
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one
SMILES[H]/N=C(\C[C@@H](C)N)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C13H18N2O3/c1-8(14)7-9(15)13(16)12-10(17-2)5-4-6-11(12)18-3/h4-6,8,15H,7,14H2,1-3H3/b15-9+/t8-/m1/s1
InChIKeyIZIBOQFNXNZMON-CCMDUDBRSA-N
XLogP1.64
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2,6-dimethoxyphenyl)pentan-1-one
CID 116811619
4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 116915625
2-hydroxy-6-methoxybenzenecarboximidamide;hydrochloride
CID 171703209
2-amino-1-(2-bromo-6-methoxyphenyl)propan-1-one
CID 84709286
2-amino-1-(2-fluoro-6-methoxyphenyl)propan-1-one
CID 83808441
2,6-dimethoxybenzohydrazide
CID 2806104
4-(2,6-dimethoxyphenyl)-4-oxobutanamide
CID 70615258
ethyl 2-chloro-6-methoxybenzenecarboximidate
CID 104817644
1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione
CID 175446131
1-(2,6-dimethoxyphenyl)-4-methoxypentan-1-one
CID 105134620

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one?
The IUPAC name of (4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one (CID 174640734) is (4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one.
What is the SMILES notation for (4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one?
The canonical SMILES for (4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one is [H]/N=C(\C[C@@H](C)N)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of (4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one?
The InChIKey is IZIBOQFNXNZMON-CCMDUDBRSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(14)7-9(15)13(16)12-10(17-2)5-4-6-11(12)18-3/h4-6,8,15H,7,14H2,1-3H3/b15-9+/t8-/m1/s1.
What are the key properties of (4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one?
(4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one has a molecular weight of 250.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one is sourced from PubChem (CID 174640734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).