4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid

C17H19N3O3 — CID 108894779

IUPAC4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
SMILESCN(C)c1ccc(NC(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H19N3O3/c1-20(2)15-9-7-14(8-10-15)19-17(23)18-11-12-3-5-13(6-4-12)16(21)22/h3-10H,11H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyGTRVOQNPKREKKA-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.77
Rot. Bonds5

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

4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid (PubChem CID 108894779) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
PubChem CID108894779
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
SMILESCN(C)c1ccc(NC(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H19N3O3/c1-20(2)15-9-7-14(8-10-15)19-17(23)18-11-12-3-5-13(6-4-12)16(21)22/h3-10H,11H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyGTRVOQNPKREKKA-UHFFFAOYSA-N
XLogP2.77
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]benzoyl]amino]acetate
CID 47033100
4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid
CID 122085075
methyl N-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]phenyl]carbamate
CID 60517999
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 22713567
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 27869113
1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
CID 71139051
1-[4-(diethylamino)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108899132
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
1-[4-(aminomethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 43617199
methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate
CID 47039872
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(phenylcarbamoylamino)benzamide
CID 55437961
CID 69397190
CID 69397190

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid (CID 108894779) is 4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid is CN(C)c1ccc(NC(=O)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is GTRVOQNPKREKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-20(2)15-9-7-14(8-10-15)19-17(23)18-11-12-3-5-13(6-4-12)16(21)22/h3-10H,11H2,1-2H3,(H,21,22)(H2,18,19,23).
What are the key properties of 4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid?
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 108894779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).