4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide

C18H21ClN2O2 — CID 596209

IUPAC4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide
SMILESCN(C)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C18H21ClN2O2/c1-21(2)12-15-11-13(3-8-17(15)22)9-10-20-18(23)14-4-6-16(19)7-5-14/h3-8,11,22H,9-10,12H2,1-2H3,(H,20,23)
InChIKeyVFOIBQTXTFIORA-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.08
Rot. Bonds6

About 4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide

4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide (PubChem CID 596209) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide
PubChem CID596209
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide
SMILESCN(C)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C18H21ClN2O2/c1-21(2)12-15-11-13(3-8-17(15)22)9-10-20-18(23)14-4-6-16(19)7-5-14/h3-8,11,22H,9-10,12H2,1-2H3,(H,20,23)
InChIKeyVFOIBQTXTFIORA-UHFFFAOYSA-N
XLogP3.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide (CID 596209) is 4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide is CN(C)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide?
The InChIKey is VFOIBQTXTFIORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-21(2)12-15-11-13(3-8-17(15)22)9-10-20-18(23)14-4-6-16(19)7-5-14/h3-8,11,22H,9-10,12H2,1-2H3,(H,20,23).
What are the key properties of 4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide?
4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide has a molecular weight of 332.83 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]ethyl]benzamide is sourced from PubChem (CID 596209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).