benzamido 3-benzyliminobutanoate

C18H18N2O3 — CID 7457656

IUPACbenzamido 3-benzyliminobutanoate
SMILESC/C(CC(=O)ONC(=O)c1ccccc1)=N\Cc1ccccc1
InChIInChI=1S/C18H18N2O3/c1-14(19-13-15-8-4-2-5-9-15)12-17(21)23-20-18(22)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,20,22)/b19-14+
InChIKeyHURQCJRQACZPNC-XMHGGMMESA-N
MW310.35 g/mol
LogP2.93
Rot. Bonds5

About benzamido 3-benzyliminobutanoate

benzamido 3-benzyliminobutanoate (PubChem CID 7457656) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is benzamido 3-benzyliminobutanoate.

Molecular Properties

Compound Namebenzamido 3-benzyliminobutanoate
PubChem CID7457656
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namebenzamido 3-benzyliminobutanoate
SMILESC/C(CC(=O)ONC(=O)c1ccccc1)=N\Cc1ccccc1
InChIInChI=1S/C18H18N2O3/c1-14(19-13-15-8-4-2-5-9-15)12-17(21)23-20-18(22)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,20,22)/b19-14+
InChIKeyHURQCJRQACZPNC-XMHGGMMESA-N
XLogP2.93
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzamido 3-benzyliminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyliminobutanoic acid
CID 23175618
benzamido 2-chloroacetate
CID 172559577
benzamido acetate;ethane
CID 91379738
3-benzylimino-1-(4-methylphenyl)butan-1-one
CID 7307989
N'-benzyl-N-methoxybenzenecarboximidamide
CID 118529903
N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide
CID 121007598
benzamido 2-methylbenzoate
CID 5260358
benzyl N-benzamidocarbamate
CID 4935848
[[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate
CID 6611838
N-[N'-benzyl-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 155542579
methyl 2-benzylimino-2-chloroacetate
CID 159056583
N-benzyl-1-propan-2-yloxypropan-2-imine
CID 167562432

Frequently Asked Questions

What is the IUPAC name of benzamido 3-benzyliminobutanoate?
The IUPAC name of benzamido 3-benzyliminobutanoate (CID 7457656) is benzamido 3-benzyliminobutanoate.
What is the SMILES notation for benzamido 3-benzyliminobutanoate?
The canonical SMILES for benzamido 3-benzyliminobutanoate is C/C(CC(=O)ONC(=O)c1ccccc1)=N\Cc1ccccc1.
What is the InChIKey of benzamido 3-benzyliminobutanoate?
The InChIKey is HURQCJRQACZPNC-XMHGGMMESA-N. The full InChI is InChI=1S/C18H18N2O3/c1-14(19-13-15-8-4-2-5-9-15)12-17(21)23-20-18(22)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,20,22)/b19-14+.
What are the key properties of benzamido 3-benzyliminobutanoate?
benzamido 3-benzyliminobutanoate has a molecular weight of 310.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamido 3-benzyliminobutanoate is sourced from PubChem (CID 7457656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).