2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

C29H31ClN2O4 — CID 76528633

IUPAC2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESO=C(COc1ccc(C(Cc2ccccc2)=NOCc2ccc(Cl)cc2)cc1)NCC1CCOCC1
InChIInChI=1S/C29H31ClN2O4/c30-26-10-6-24(7-11-26)20-36-32-28(18-22-4-2-1-3-5-22)25-8-12-27(13-9-25)35-21-29(33)31-19-23-14-16-34-17-15-23/h1-13,23H,14-21H2,(H,31,33)
InChIKeyJRGLOAIWBFRQTD-UHFFFAOYSA-N
MW507.03 g/mol
LogP5.43
Rot. Bonds11

About 2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 76528633) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is 2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
PubChem CID76528633
Molecular FormulaC29H31ClN2O4
Molecular Weight507.03 g/mol
Exact Mass506.20
IUPAC Name2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESO=C(COc1ccc(C(Cc2ccccc2)=NOCc2ccc(Cl)cc2)cc1)NCC1CCOCC1
InChIInChI=1S/C29H31ClN2O4/c30-26-10-6-24(7-11-26)20-36-32-28(18-22-4-2-1-3-5-22)25-8-12-27(13-9-25)35-21-29(33)31-19-23-14-16-34-17-15-23/h1-13,23H,14-21H2,(H,31,33)
InChIKeyJRGLOAIWBFRQTD-UHFFFAOYSA-N
XLogP5.43
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide 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

2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528867
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414079
2-[[5-(C-ethyl-N-phenylmethoxycarbonimidoyl)-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528552
3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
CID 57415598
2-[[(5Z)-5-[(4-chlorophenyl)methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 88921333
2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 173469232
2-[4-[(Z)-C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 88921448
2-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 71737015
2-(4-benzoylphenoxy)-N-(cyclopropylmethyl)acetamide
CID 134038104
2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414736
N-(oxolan-2-ylmethyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 18168439
2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 173469237

Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (CID 76528633) is 2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is O=C(COc1ccc(C(Cc2ccccc2)=NOCc2ccc(Cl)cc2)cc1)NCC1CCOCC1.
What is the InChIKey of 2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is JRGLOAIWBFRQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c30-26-10-6-24(7-11-26)20-36-32-28(18-22-4-2-1-3-5-22)25-8-12-27(13-9-25)35-21-29(33)31-19-23-14-16-34-17-15-23/h1-13,23H,14-21H2,(H,31,33).
What are the key properties of 2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 507.03 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 76528633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).