4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid

C21H33N3O3 — CID 122020849

IUPAC4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCCN(CC)CCCC1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C21H33N3O3/c1-3-23(4-2)13-5-6-17-11-14-24(15-12-17)21(27)22-16-18-7-9-19(10-8-18)20(25)26/h7-10,17H,3-6,11-16H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyVIPXSNRDHRPFDH-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.43
Rot. Bonds9

About 4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020849) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020849
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCCN(CC)CCCC1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C21H33N3O3/c1-3-23(4-2)13-5-6-17-11-14-24(15-12-17)21(27)22-16-18-7-9-19(10-8-18)20(25)26/h7-10,17H,3-6,11-16H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyVIPXSNRDHRPFDH-UHFFFAOYSA-N
XLogP3.43
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020805
4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019796
N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(hydroxyamino)-4-oxobutyl]piperidine-1-carboxamide
CID 11849011
N-benzyl-4-[2-(methylamino)ethyl]piperidine-1-carboxamide
CID 107654135
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
CID 61186344
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
4-[[[4-(4-methylphenoxy)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122021103
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 112835935
N-[[4-(diethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86984501
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020849) is 4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid is CCN(CC)CCCC1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is VIPXSNRDHRPFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-3-23(4-2)13-5-6-17-11-14-24(15-12-17)21(27)22-16-18-7-9-19(10-8-18)20(25)26/h7-10,17H,3-6,11-16H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 375.51 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).