4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid

C21H26N2O3 — CID 119353542

IUPAC4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1)C(C)C
InChIInChI=1S/C21H26N2O3/c1-4-23(15(2)3)14-17-7-9-18(10-8-17)20(24)22-13-16-5-11-19(12-6-16)21(25)26/h5-12,15H,4,13-14H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyYZMFBDAWONZTQJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.55
Rot. Bonds8

About 4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid

4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid (PubChem CID 119353542) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid
PubChem CID119353542
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid
SMILESCCN(Cc1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1)C(C)C
InChIInChI=1S/C21H26N2O3/c1-4-23(15(2)3)14-17-7-9-18(10-8-17)20(24)22-13-16-5-11-19(12-6-16)21(25)26/h5-12,15H,4,13-14H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyYZMFBDAWONZTQJ-UHFFFAOYSA-N
XLogP3.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-[4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 86878011
4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide
CID 63573634
N-(2-aminoethyl)-4-[[ethyl(propan-2-yl)amino]methyl]benzamide;dihydrochloride
CID 119383699
4-(benzamidomethyl)benzoic acid
CID 10879683
N-[(1-acetylpiperidin-4-yl)methyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
CID 167972606
4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 122034478
4-[[ethyl(propan-2-yl)amino]methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]benzamide
CID 111482555
4-[[ethyl(propan-2-yl)amino]methyl]-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 111459679
4-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]benzamide
CID 3069013
4-[[[2-(diethylamino)-2-phenylacetyl]amino]methyl]benzoic acid
CID 119353551
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(methylsulfonylmethyl)benzamide
CID 8948215
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(dimethylamino)benzamide
CID 24550915

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid (CID 119353542) is 4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid is CCN(Cc1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1)C(C)C.
What is the InChIKey of 4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid?
The InChIKey is YZMFBDAWONZTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-23(15(2)3)14-17-7-9-18(10-8-17)20(24)22-13-16-5-11-19(12-6-16)21(25)26/h5-12,15H,4,13-14H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid?
4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119353542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).