ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate

C19H24N2O2 — CID 133240212

IUPACethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)CCc2ccccc2)c(N)c1
InChIInChI=1S/C19H24N2O2/c1-3-23-19(22)16-11-12-18(17(20)13-16)21-14(2)9-10-15-7-5-4-6-8-15/h4-8,11-14,21H,3,9-10,20H2,1-2H3
InChIKeyVZHSIOCLSOTKQJ-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.88
Rot. Bonds7

About ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate

ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate (PubChem CID 133240212) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate
PubChem CID133240212
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Nameethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)CCc2ccccc2)c(N)c1
InChIInChI=1S/C19H24N2O2/c1-3-23-19(22)16-11-12-18(17(20)13-16)21-14(2)9-10-15-7-5-4-6-8-15/h4-8,11-14,21H,3,9-10,20H2,1-2H3
InChIKeyVZHSIOCLSOTKQJ-UHFFFAOYSA-N
XLogP3.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-ethyl-4-[[(2R)-4-phenylbutan-2-yl]amino]benzamide
CID 100636946
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
3-amino-4-(4-phenylbutan-2-ylamino)-N-propylbenzamide
CID 133167175
3-amino-N-(2-methoxyethyl)-4-(4-phenylbutan-2-ylamino)benzamide
CID 133167178
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate
CID 61466557
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 22332792
ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate
CID 2244064
ethyl 4-amino-3-(4-methoxybutan-2-ylamino)benzoate
CID 82796647
ethyl 3-amino-4-(octan-4-ylamino)benzoate
CID 106028442
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate (CID 133240212) is ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate is CCOC(=O)c1ccc(NC(C)CCc2ccccc2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate?
The InChIKey is VZHSIOCLSOTKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-3-23-19(22)16-11-12-18(17(20)13-16)21-14(2)9-10-15-7-5-4-6-8-15/h4-8,11-14,21H,3,9-10,20H2,1-2H3.
What are the key properties of ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate?
ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate has a molecular weight of 312.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate is sourced from PubChem (CID 133240212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).