4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

C15H21N3O3 — CID 63550040

IUPAC4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCN(C)C1CCN(C(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H21N3O3/c1-17(2)13-7-8-18(10-13)15(21)16-9-11-3-5-12(6-4-11)14(19)20/h3-6,13H,7-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyBQISPKGBYZFNEN-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.23
Rot. Bonds4

About 4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 63550040) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID63550040
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCN(C)C1CCN(C(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H21N3O3/c1-17(2)13-7-8-18(10-13)15(21)16-9-11-3-5-12(6-4-11)14(19)20/h3-6,13H,7-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyBQISPKGBYZFNEN-UHFFFAOYSA-N
XLogP1.23
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid
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4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
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4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
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4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
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4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020849
4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid
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4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122020615
4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020316
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
4-[[[4-(4-methylphenoxy)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122021103
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (CID 63550040) is 4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is CN(C)C1CCN(C(=O)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is BQISPKGBYZFNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17(2)13-7-8-18(10-13)15(21)16-9-11-3-5-12(6-4-11)14(19)20/h3-6,13H,7-10H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 63550040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).