4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid

C20H31N3O3 — CID 175413516

IUPAC4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid
SMILESCCN(CCN1CCCC1)c1ccc(C(=O)O)c(NC2CCOCC2)c1
InChIInChI=1S/C20H31N3O3/c1-2-23(12-11-22-9-3-4-10-22)17-5-6-18(20(24)25)19(15-17)21-16-7-13-26-14-8-16/h5-6,15-16,21H,2-4,7-14H2,1H3,(H,24,25)
InChIKeyPTWPLMCBOPTUCN-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.90
Rot. Bonds8

About 4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid

4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid (PubChem CID 175413516) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid.

Molecular Properties

Compound Name4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid
PubChem CID175413516
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid
SMILESCCN(CCN1CCCC1)c1ccc(C(=O)O)c(NC2CCOCC2)c1
InChIInChI=1S/C20H31N3O3/c1-2-23(12-11-22-9-3-4-10-22)17-5-6-18(20(24)25)19(15-17)21-16-7-13-26-14-8-16/h5-6,15-16,21H,2-4,7-14H2,1H3,(H,24,25)
InChIKeyPTWPLMCBOPTUCN-UHFFFAOYSA-N
XLogP2.90
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid?
The IUPAC name of 4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid (CID 175413516) is 4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid.
What is the SMILES notation for 4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid?
The canonical SMILES for 4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid is CCN(CCN1CCCC1)c1ccc(C(=O)O)c(NC2CCOCC2)c1.
What is the InChIKey of 4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid?
The InChIKey is PTWPLMCBOPTUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-2-23(12-11-22-9-3-4-10-22)17-5-6-18(20(24)25)19(15-17)21-16-7-13-26-14-8-16/h5-6,15-16,21H,2-4,7-14H2,1H3,(H,24,25).
What are the key properties of 4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid?
4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid has a molecular weight of 361.49 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzoic acid is sourced from PubChem (CID 175413516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).