ethyl 3-azido-4-(1-phenylethylamino)benzoate

C17H18N4O2 — CID 169325453

IUPACethyl 3-azido-4-(1-phenylethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)c2ccccc2)c(N=[N+]=[N-])c1
InChIInChI=1S/C17H18N4O2/c1-3-23-17(22)14-9-10-15(16(11-14)20-21-18)19-12(2)13-7-5-4-6-8-13/h4-12,19H,3H2,1-2H3
InChIKeyYHLDUDIKJUISQD-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.98
Rot. Bonds6

About ethyl 3-azido-4-(1-phenylethylamino)benzoate

ethyl 3-azido-4-(1-phenylethylamino)benzoate (PubChem CID 169325453) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is ethyl 3-azido-4-(1-phenylethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-azido-4-(1-phenylethylamino)benzoate
PubChem CID169325453
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Nameethyl 3-azido-4-(1-phenylethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)c2ccccc2)c(N=[N+]=[N-])c1
InChIInChI=1S/C17H18N4O2/c1-3-23-17(22)14-9-10-15(16(11-14)20-21-18)19-12(2)13-7-5-4-6-8-13/h4-12,19H,3H2,1-2H3
InChIKeyYHLDUDIKJUISQD-UHFFFAOYSA-N
XLogP4.98
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate
CID 169362309
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate
CID 168638446
ethyl 4-azido-3-methylbenzoate
CID 122215980
ethyl 2-(1-phenylethylamino)benzoate;hydrochloride
CID 172883208
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
3-amino-4-[[(1S)-1-phenylethyl]amino]-N-propylbenzamide
CID 100621942
methyl 3-azido-4-(2-methoxyanilino)benzoate
CID 169326171
diethyl 5-azidobenzene-1,3-dicarboxylate
CID 21327938
ethyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322188
ethyl 3-(benzhydrylamino)benzoate
CID 172748353

Frequently Asked Questions

What is the IUPAC name of ethyl 3-azido-4-(1-phenylethylamino)benzoate?
The IUPAC name of ethyl 3-azido-4-(1-phenylethylamino)benzoate (CID 169325453) is ethyl 3-azido-4-(1-phenylethylamino)benzoate.
What is the SMILES notation for ethyl 3-azido-4-(1-phenylethylamino)benzoate?
The canonical SMILES for ethyl 3-azido-4-(1-phenylethylamino)benzoate is CCOC(=O)c1ccc(NC(C)c2ccccc2)c(N=[N+]=[N-])c1.
What is the InChIKey of ethyl 3-azido-4-(1-phenylethylamino)benzoate?
The InChIKey is YHLDUDIKJUISQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-3-23-17(22)14-9-10-15(16(11-14)20-21-18)19-12(2)13-7-5-4-6-8-13/h4-12,19H,3H2,1-2H3.
What are the key properties of ethyl 3-azido-4-(1-phenylethylamino)benzoate?
ethyl 3-azido-4-(1-phenylethylamino)benzoate has a molecular weight of 310.36 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-azido-4-(1-phenylethylamino)benzoate is sourced from PubChem (CID 169325453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).