4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid

C17H18N2O3 — CID 54173782

IUPAC4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid
SMILESCN(C)Cc1cccc(NC(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H18N2O3/c1-19(2)11-12-4-3-5-15(10-12)18-16(20)13-6-8-14(9-7-13)17(21)22/h3-10H,11H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyOWVNNUIDZHROQJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.70
Rot. Bonds5

About 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid

4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 54173782) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid
PubChem CID54173782
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid
SMILESCN(C)Cc1cccc(NC(=O)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H18N2O3/c1-19(2)11-12-4-3-5-15(10-12)18-16(20)13-6-8-14(9-7-13)17(21)22/h3-10H,11H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyOWVNNUIDZHROQJ-UHFFFAOYSA-N
XLogP2.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoate
CID 54326665
4-(acetamidomethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 86931986
3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 43697953
N-[3-[(dimethylamino)methyl]phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 86931987
3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide
CID 104852189
N-[3-[(dimethylamino)methyl]phenyl]-5-hydroxypyridine-3-carboxamide
CID 63860097
3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide
CID 86990495
N-[3-[(dimethylamino)methyl]phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 86932107
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
N-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-2-methylpropanamide
CID 113233308
N-[3-[(dimethylamino)methyl]phenyl]pyrido[2,3-b]pyrazine-7-carboxamide
CID 166212160
2-amino-N-[3-[(dimethylamino)methyl]phenyl]acetamide;dihydrochloride
CID 119853176

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid (CID 54173782) is 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid is CN(C)Cc1cccc(NC(=O)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is OWVNNUIDZHROQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-19(2)11-12-4-3-5-15(10-12)18-16(20)13-6-8-14(9-7-13)17(21)22/h3-10H,11H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid?
4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 54173782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).