3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide

C14H20ClN3O3 — CID 102665012

IUPAC3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide
SMILESCOCCNC(=O)C(C)NCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-9(14(20)17-5-6-21-2)18-8-11-4-3-10(13(16)19)7-12(11)15/h3-4,7,9,18H,5-6,8H2,1-2H3,(H2,16,19)(H,17,20)
InChIKeyQUEHSNUYUVKYLM-UHFFFAOYSA-N
MW313.79 g/mol
LogP0.68
Rot. Bonds8

About 3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide

3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide (PubChem CID 102665012) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide
PubChem CID102665012
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide
SMILESCOCCNC(=O)C(C)NCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-9(14(20)17-5-6-21-2)18-8-11-4-3-10(13(16)19)7-12(11)15/h3-4,7,9,18H,5-6,8H2,1-2H3,(H2,16,19)(H,17,20)
InChIKeyQUEHSNUYUVKYLM-UHFFFAOYSA-N
XLogP0.68
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[[[3-(2-methoxyethylamino)-3-oxopropyl]amino]methyl]benzamide
CID 102665027
3-chloro-4-[(2-methoxyethoxyamino)methyl]benzamide
CID 102664929
3-chloro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 102664727
4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide
CID 102665091
3-chloro-4-[(1-cyclobutylethylamino)methyl]benzamide
CID 102665133
3-chloro-4-[[2-(2-methylpropoxy)ethylamino]methyl]benzamide
CID 102665152
3-chloro-4-[[1-(4-chlorophenyl)ethylamino]methyl]benzamide
CID 102664284
2-[(4-bromo-2-chlorophenyl)methylamino]-N-propylpropanamide
CID 113242861
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 102664053
2-[(5-bromo-2-hydroxyphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 107738006
2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide
CID 102667428

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide?
The IUPAC name of 3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide (CID 102665012) is 3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide?
The canonical SMILES for 3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide is COCCNC(=O)C(C)NCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide?
The InChIKey is QUEHSNUYUVKYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-9(14(20)17-5-6-21-2)18-8-11-4-3-10(13(16)19)7-12(11)15/h3-4,7,9,18H,5-6,8H2,1-2H3,(H2,16,19)(H,17,20).
What are the key properties of 3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide?
3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide has a molecular weight of 313.79 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 102665012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).